2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline

C30H32IrNO2- — CID 170527822

IUPAC2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline
SMILESOC1CCCCC2CCCC(O)C12.[Ir].[c-]1ccccc1-c1ccc2ccc3ccccc3c2n1
InChIInChI=1S/C19H12N.C11H20O2.Ir/c1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;12-9-6-2-1-4-8-5-3-7-10(13)11(8)9;/h1-7,9-13H;8-13H,1-7H2;/q-1;;
InChIKeyWDBIPFBUSHPLOG-UHFFFAOYSA-N
MW630.81 g/mol
LogP6.55
Rot. Bonds1

About 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline

2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline (PubChem CID 170527822) has the molecular formula C30H32IrNO2- and a molecular weight of 630.81 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline
PubChem CID170527822
Molecular FormulaC30H32IrNO2-
Molecular Weight630.81 g/mol
Exact Mass631.21
IUPAC Name2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline
SMILESOC1CCCCC2CCCC(O)C12.[Ir].[c-]1ccccc1-c1ccc2ccc3ccccc3c2n1
InChIInChI=1S/C19H12N.C11H20O2.Ir/c1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;12-9-6-2-1-4-8-5-3-7-10(13)11(8)9;/h1-7,9-13H;8-13H,1-7H2;/q-1;;
InChIKeyWDBIPFBUSHPLOG-UHFFFAOYSA-N
XLogP6.55
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;6-methyl-2-phenylquinoline
CID 170528484
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;2-phenyl-5-propan-2-ylquinoline
CID 170527783
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
CID 170528573
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;4-methyl-1-phenylisoquinoline
CID 170527732
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;6-methyl-1-phenylisoquinoline
CID 170528078
(2R,9S)-2,9-dimethyl-1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-phenyl-2-phenylpyridine
CID 170527502
7-cyclopentyl-2-phenylquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528122
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
iridium;4-methyl-2-phenylquinoline;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170527937
iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline?
The IUPAC name of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline (CID 170527822) is 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline.
What is the SMILES notation for 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline?
The canonical SMILES for 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline is OC1CCCCC2CCCC(O)C12.[Ir].[c-]1ccccc1-c1ccc2ccc3ccccc3c2n1.
What is the InChIKey of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline?
The InChIKey is WDBIPFBUSHPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C11H20O2.Ir/c1-2-7-15(8-3-1)18-13-12-16-11-10-14-6-4-5-9-17(14)19(16)20-18;12-9-6-2-1-4-8-5-3-7-10(13)11(8)9;/h1-7,9-13H;8-13H,1-7H2;/q-1;;.
What are the key properties of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline?
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline has a molecular weight of 630.81 g/mol, XLogP of 6.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;2-phenylbenzo[h]quinoline is sourced from PubChem (CID 170527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).