(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

C31H38IrNO2- — CID 170527502

IUPAC(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
SMILESC[C@@H]1CCCC2CCC[C@H](C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C14H26O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-9-5-3-7-11-8-4-6-10(2)14(16)12(11)13(9)15;/h1-9,11-13H;9-16H,3-8H2,1-2H3;/q-1;;/t;9-,10+,11?,12?,13?,14?;
InChIKeyYZTUPEAMBACPBY-YMLBIPENSA-N
MW648.87 g/mol
LogP6.79
Rot. Bonds2

About (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

(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 (PubChem CID 170527502) has the molecular formula C31H38IrNO2- and a molecular weight of 648.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170527502
Molecular FormulaC31H38IrNO2-
Molecular Weight648.87 g/mol
Exact Mass649.25
IUPAC Name(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
SMILESC[C@@H]1CCCC2CCC[C@H](C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C14H26O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-9-5-3-7-11-8-4-6-10(2)14(16)12(11)13(9)15;/h1-9,11-13H;9-16H,3-8H2,1-2H3;/q-1;;/t;9-,10+,11?,12?,13?,14?;
InChIKeyYZTUPEAMBACPBY-YMLBIPENSA-N
XLogP6.79
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline
CID 170527256
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
CID 170523980
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]-2-phenylpyridine;5-[2-[(3S,5R)-3,5-dimethylcyclohexyl]phenyl]-2-phenylpyridine;iridium;iridium(3+)
CID 157240153
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
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCCC2CCC[C@H](C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of (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?
The InChIKey is YZTUPEAMBACPBY-YMLBIPENSA-N. The full InChI is InChI=1S/C17H12N.C14H26O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-9-5-3-7-11-8-4-6-10(2)14(16)12(11)13(9)15;/h1-9,11-13H;9-16H,3-8H2,1-2H3;/q-1;;/t;9-,10+,11?,12?,13?,14?;.
What are the key properties of (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?
(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 has a molecular weight of 648.87 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170527502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).