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13,13-dichloro-12,12,14,14-tetrakis(4-methylphenyl)-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide; pyridin-2-ylmethanamine
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ChemBase ID:
297388
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Molecular Formular:
C54H48Cl2N2P2Ru
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Molecular Mass:
958.895842
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Monoisotopic Mass:
958.17132717
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SMILES and InChIs
SMILES:
c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2[P+]([Ru-2]([P+]1(c1ccc(cc1)C)c1ccc(C)cc1)(Cl)Cl)(c1ccc(cc1)C)c1ccc(cc1)C.NCc1ccccn1
Canonical SMILES:
Cc1ccc(cc1)[P+]1(c2ccc(cc2)C)c2ccc3c(c2c2c([P+]([Ru-2]1(Cl)Cl)(c1ccc(cc1)C)c1ccc(cc1)C)ccc1c2cccc1)cccc3.NCc1ccccn1
InChI:
InChI=1S/C48H40P2.C6H8N2.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;7-5-6-3-1-2-4-8-6;;;/h5-32H,1-4H3;1-4H,5,7H2;2*1H;/q;;;;+2/p-2
InChIKey:
UCHLDFFOSWUXLN-UHFFFAOYSA-L
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Cite this record
CBID:297388 http://www.chembase.cn/molecule-297388.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13,13-dichloro-12,12,14,14-tetrakis(4-methylphenyl)-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide; pyridin-2-ylmethanamine
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IUPAC Traditional name
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13,13-dichloro-12,12,14,14-tetrakis(4-methylphenyl)-12λ5,14λ5-diphospha-13-ruthenapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-bis(ylium)-13,13-diuide; 2-pyridinemethaneamine
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Synonyms
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(S)-Tol-Binap RuCl2 AMPY
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Dichloro[2-(aminomethyl)pyridine][(S)-2,2'-bis(di-p-tolylphosphino)-1,1'-binaphthyl]ruthenium(II)
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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0
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H Donor
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0
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LogD (pH = 5.5)
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14.9932
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LogD (pH = 7.4)
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14.9932
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Log P
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14.9932
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Molar Refractivity
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227.6618 cm3
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Polarizability
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95.55769 Å3
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Polar Surface Area
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0.0 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent