8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline

C30H34IrNO2- — CID 170527379

IUPAC8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
SMILESCC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.Cc1ccc2nc(-c3[c-]cccc3)ccc2c1.[Ir]
InChIInChI=1S/C16H12N.C14H22O2.Ir/c1-12-7-9-16-14(11-12)8-10-15(17-16)13-5-3-2-4-6-13;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h2-5,7-11H,1H3;9,15H,5-8H2,1-4H3;/q-1;;
InChIKeyWHAWPKGMKMJVEX-UHFFFAOYSA-N
MW632.82 g/mol
LogP7.63
Rot. Bonds1

About 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline

8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline (PubChem CID 170527379) has the molecular formula C30H34IrNO2- and a molecular weight of 632.82 g/mol. Its IUPAC name is 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline.

Molecular Properties

Compound Name8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
PubChem CID170527379
Molecular FormulaC30H34IrNO2-
Molecular Weight632.82 g/mol
Exact Mass633.22
IUPAC Name8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
SMILESCC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.Cc1ccc2nc(-c3[c-]cccc3)ccc2c1.[Ir]
InChIInChI=1S/C16H12N.C14H22O2.Ir/c1-12-7-9-16-14(11-12)8-10-15(17-16)13-5-3-2-4-6-13;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h2-5,7-11H,1H3;9,15H,5-8H2,1-4H3;/q-1;;
InChIKeyWHAWPKGMKMJVEX-UHFFFAOYSA-N
XLogP7.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
CID 170528260
7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
CID 170528603
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;6-methyl-2-phenylquinoline
CID 170528484
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline
CID 170527226
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
CID 170528108
iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527910
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
carbanide;2-phenylquinoline;platinum
CID 21044184
iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527633
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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline?
The IUPAC name of 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline (CID 170527379) is 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline.
What is the SMILES notation for 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline?
The canonical SMILES for 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline is CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.Cc1ccc2nc(-c3[c-]cccc3)ccc2c1.[Ir].
What is the InChIKey of 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline?
The InChIKey is WHAWPKGMKMJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C14H22O2.Ir/c1-12-7-9-16-14(11-12)8-10-15(17-16)13-5-3-2-4-6-13;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h2-5,7-11H,1H3;9,15H,5-8H2,1-4H3;/q-1;;.
What are the key properties of 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline?
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline has a molecular weight of 632.82 g/mol, XLogP of 7.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline is sourced from PubChem (CID 170527379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).