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20910-35-4 molecular structure
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4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

ChemBase ID: 138156
Molecular Formular: C36H54MgN4
Molecular Mass: 567.14576
Monoisotopic Mass: 566.41988945
SMILES and InChIs

SMILES:
CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Mg]3)C(=C1CC)CC)CC
Canonical SMILES:
CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Mg]n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)CC
InChI:
InChI=1S/C36H54N4.Mg/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h29-30,35-37,40H,9-20H2,1-8H3;/q-2;+2
InChIKey:
BSIISGGACCGFPL-UHFFFAOYSA-N

Cite this record

CBID:138156 http://www.chembase.cn/molecule-138156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
IUPAC Traditional name
4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
Synonyms
2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine magnesium
2,3,7,8,12,13,17,18-辛乙基-21H,23H-卟吩镁
CAS Number
20910-35-4
MDL Number
MFCD00011611
PubChem SID
24855422
162232414
PubChem CID
71310116

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
257559 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6361403  LogD (pH = 7.4) -1.1088881 
Log P 5.5686  Molar Refractivity 174.9126 cm3
Polarizability 68.100784 Å3 Polar Surface Area 33.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 410 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C36H44MgN4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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