iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol

C32H40IrNO2- — CID 170528175

IUPACiridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
SMILESCC1(C)CCCC2CCC(C)(C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C15H28O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-14(2)8-5-6-10-7-9-15(3,4)13(17)11(10)12(14)16;/h1-9,11-13H;10-13,16-17H,5-9H2,1-4H3;/q-1;;
InChIKeyHQNBBMCJNXRZAR-UHFFFAOYSA-N
MW662.89 g/mol
LogP7.18
Rot. Bonds2

About iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol

iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol (PubChem CID 170528175) has the molecular formula C32H40IrNO2- and a molecular weight of 662.89 g/mol. Its IUPAC name is iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol.

Molecular Properties

Compound Nameiridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
PubChem CID170528175
Molecular FormulaC32H40IrNO2-
Molecular Weight662.89 g/mol
Exact Mass663.27
IUPAC Nameiridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
SMILESCC1(C)CCCC2CCC(C)(C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C15H28O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-14(2)8-5-6-10-7-9-15(3,4)13(17)11(10)12(14)16;/h1-9,11-13H;10-13,16-17H,5-9H2,1-4H3;/q-1;;
InChIKeyHQNBBMCJNXRZAR-UHFFFAOYSA-N
XLogP7.18
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol with MolForge

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Related Compounds

iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
(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
iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527564
iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527612
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;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527334
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816
iridium;8-methyl-3-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527598
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450

Frequently Asked Questions

What is the IUPAC name of iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?
The IUPAC name of iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol (CID 170528175) is iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol.
What is the SMILES notation for iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?
The canonical SMILES for iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol is CC1(C)CCCC2CCC(C)(C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?
The InChIKey is HQNBBMCJNXRZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C15H28O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-14(2)8-5-6-10-7-9-15(3,4)13(17)11(10)12(14)16;/h1-9,11-13H;10-13,16-17H,5-9H2,1-4H3;/q-1;;.
What are the key properties of iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol?
iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol has a molecular weight of 662.89 g/mol, XLogP of 7.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol is sourced from PubChem (CID 170528175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).