8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline

C32H38IrNO2- — CID 170527226

IUPAC8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline
SMILESCC(C)c1cnc(-c2[c-]cccc2)c2ccccc12.CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.[Ir]
InChIInChI=1S/C18H16N.C14H22O2.Ir/c1-13(2)17-12-19-18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h3-8,10-13H,1-2H3;9,15H,5-8H2,1-4H3;/q-1;;
InChIKeyAPUXCSATDDEJBH-UHFFFAOYSA-N
MW660.88 g/mol
LogP8.45
Rot. Bonds2

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

8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline (PubChem CID 170527226) has the molecular formula C32H38IrNO2- and a molecular weight of 660.88 g/mol. Its IUPAC name is 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline.

Molecular Properties

Compound Name8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline
PubChem CID170527226
Molecular FormulaC32H38IrNO2-
Molecular Weight660.88 g/mol
Exact Mass661.25
IUPAC Name8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline
SMILESCC(C)c1cnc(-c2[c-]cccc2)c2ccccc12.CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.[Ir]
InChIInChI=1S/C18H16N.C14H22O2.Ir/c1-13(2)17-12-19-18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h3-8,10-13H,1-2H3;9,15H,5-8H2,1-4H3;/q-1;;
InChIKeyAPUXCSATDDEJBH-UHFFFAOYSA-N
XLogP8.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 58.45
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

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
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
CID 170528603
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
CID 170528260
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;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170528016
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;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527910
iridium;4-phenyl-1-phenylisoquinoline
CID 58240172
iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)germane
CID 166499170
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
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562

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;1-phenyl-4-propan-2-ylisoquinoline?
The IUPAC name of 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) is 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline.
What is the SMILES notation for 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline?
The canonical SMILES for 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline is CC(C)c1cnc(-c2[c-]cccc2)c2ccccc12.CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.[Ir].
What is the InChIKey of 8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline?
The InChIKey is APUXCSATDDEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C14H22O2.Ir/c1-13(2)17-12-19-18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h3-8,10-13H,1-2H3;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;1-phenyl-4-propan-2-ylisoquinoline?
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline has a molecular weight of 660.88 g/mol, XLogP of 8.45, 2 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;1-phenyl-4-propan-2-ylisoquinoline is sourced from PubChem (CID 170527226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).