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

C36H46IrNO2- — CID 170527633

IUPACiridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCC(C)c1cnc(-c2[c-]cccc2)c2ccccc12.CCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.[Ir]
InChIInChI=1S/C18H16N.C18H30O2.Ir/c1-13(2)17-12-19-18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19;/h3-8,10-13H,1-2H3;13,19H,5-12H2,1-4H3;/q-1;;
InChIKeyWNOLIFNJCDWAGF-UHFFFAOYSA-N
MW716.99 g/mol
LogP10.01
Rot. Bonds6

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

iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (PubChem CID 170527633) has the molecular formula C36H46IrNO2- and a molecular weight of 716.99 g/mol. Its IUPAC name is iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Nameiridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
PubChem CID170527633
Molecular FormulaC36H46IrNO2-
Molecular Weight716.99 g/mol
Exact Mass717.32
IUPAC Nameiridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCC(C)c1cnc(-c2[c-]cccc2)c2ccccc12.CCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.[Ir]
InChIInChI=1S/C18H16N.C18H30O2.Ir/c1-13(2)17-12-19-18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19;/h3-8,10-13H,1-2H3;13,19H,5-12H2,1-4H3;/q-1;;
InChIKeyWNOLIFNJCDWAGF-UHFFFAOYSA-N
XLogP10.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.99
LogP ≤ 510.01
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

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
iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527910
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
CID 170528260
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
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;4-phenyl-1-phenylisoquinoline
CID 58240172
iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)germane
CID 166499170
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783140
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

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The IUPAC name of 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) is iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.
What is the SMILES notation for iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The canonical SMILES for iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is CC(C)c1cnc(-c2[c-]cccc2)c2ccccc12.CCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.[Ir].
What is the InChIKey of iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The InChIKey is WNOLIFNJCDWAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C18H30O2.Ir/c1-13(2)17-12-19-18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19;/h3-8,10-13H,1-2H3;13,19H,5-12H2,1-4H3;/q-1;;.
What are the key properties of iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one has a molecular weight of 716.99 g/mol, XLogP of 10.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is sourced from PubChem (CID 170527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).