8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide

C29H27IrN2O2- — CID 170528505

IUPAC8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide
SMILESO=C1CCCC2CCCC(O)=C12.[Ir].[c-]1c(-c2ccccn2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H13N2.C10H14O2.Ir/c1-2-9-16(10-3-1)21-18-12-5-4-8-15(18)14-19(21)17-11-6-7-13-20-17;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-13H;7,11H,1-6H2;/q-1;;
InChIKeySSXHWXNSUCXAMC-UHFFFAOYSA-N
MW627.76 g/mol
LogP6.84
Rot. Bonds2

About 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide (PubChem CID 170528505) has the molecular formula C29H27IrN2O2- and a molecular weight of 627.76 g/mol. Its IUPAC name is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide.

Molecular Properties

Compound Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide
PubChem CID170528505
Molecular FormulaC29H27IrN2O2-
Molecular Weight627.76 g/mol
Exact Mass628.17
IUPAC Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide
SMILESO=C1CCCC2CCCC(O)=C12.[Ir].[c-]1c(-c2ccccn2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H13N2.C10H14O2.Ir/c1-2-9-16(10-3-1)21-18-12-5-4-8-15(18)14-19(21)17-11-6-7-13-20-17;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-13H;7,11H,1-6H2;/q-1;;
InChIKeySSXHWXNSUCXAMC-UHFFFAOYSA-N
XLogP6.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
CID 170528032
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
1-phenyl-3-(1-phenyl-2-pyridin-2-ylindol-3-yl)-2-pyridin-2-ylindole
CID 101437629
6-hydroxy-1-phenyl-5-pyridin-2-ylpyridin-2-one
CID 170897684
7-methyl-3-pyridin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117249158
1-phenyl-6-pyridin-2-ylpyridin-2-one
CID 175196547
3-pyridin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,5-dicarboxylic acid
CID 117247715
3-pyridin-2-ylcyclodecan-1-one
CID 175713281
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
7-hydroxy-3-pyridin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117249155
1-(3,5-dipyridin-2-ylphenyl)pyrrolidin-2-one
CID 172517347

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide?
The IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide (CID 170528505) is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide.
What is the SMILES notation for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide?
The canonical SMILES for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide is O=C1CCCC2CCCC(O)=C12.[Ir].[c-]1c(-c2ccccn2)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide?
The InChIKey is SSXHWXNSUCXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N2.C10H14O2.Ir/c1-2-9-16(10-3-1)21-18-12-5-4-8-15(18)14-19(21)17-11-6-7-13-20-17;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h1-13H;7,11H,1-6H2;/q-1;;.
What are the key properties of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide?
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide has a molecular weight of 627.76 g/mol, XLogP of 6.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;1-phenyl-2-pyridin-2-yl-3H-indol-3-ide is sourced from PubChem (CID 170528505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).