Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium ...

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12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium): ChemBase ID: 1438; Molecular Formular: C50H57N7ORu++; Molecular Mass: 873.10388; Monoisotopic Mass: 873.36680848
SMILES and InChIs

SMILES:
Cc1cc2=c3cc(CCCCCCCCC(=O)N[C@H]4[C@@H]5C[C@@H]6C[C@@H](C5)C[C@@H]4C6)ccn3[Ru+2]34(n5ccccc5=c5ccccn35)(n3ccccc3=c3ccccn43)n2cc1
Canonical SMILES:
O=C(N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C2)C3)CCCCCCCCc1ccn2c(=c3cc(C)ccn3[Ru+2]342(n2ccccc2=c2n4cccc2)n2ccccc2=c2n3cccc2)c1
InChI:
InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;
InChIKey:
IGSCYCAKHRXAKK-KBBCMHLPSA-N
Cite this record CBID:1438 http://www.chembase.cn/molecule-1438.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

IUPAC Traditional name

12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

Synonyms

Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (II)

Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)

PubChem SID

160964897

46506338

46508256

PubChem CID

23644225

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
DrugBank	DB01663 DB03875
PubChem	23644225

Data Source

Data ID

Price

Data Source	Data ID
DrugBank	DB01663 DB03875
PubChem	23644225

CALCULATED PROPERTIES

JChem

Acid pKa	16.126041	H Acceptors	7
H Donor	1	LogD (pH = 5.5)	8.210611
LogD (pH = 7.4)	9.616114	Log P	9.7804
Molar Refractivity	250.4019 cm³	Polarizability	94.082146 Å³
Polar Surface Area	48.54 Å²	Rotatable Bonds	10
Lipinski's Rule of Five	false