8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline

C26H26IrNO2- — CID 170527562

IUPAC8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
SMILESCc1ccc2c(-c3[c-]cccc3)nccc2c1.O=C1CCCC2CCCC(O)=C12.[Ir]
InChIInChI=1S/C16H12N.C10H14O2.Ir/c1-12-7-8-15-14(11-12)9-10-17-16(15)13-5-3-2-4-6-13;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h2-5,7-11H,1H3;7,11H,1-6H2;/q-1;;
InChIKeyCZBQGOUNMYYTLJ-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.36
Rot. Bonds1

About 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline

8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline (PubChem CID 170527562) has the molecular formula C26H26IrNO2- and a molecular weight of 576.72 g/mol. Its IUPAC name is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline.

Molecular Properties

Compound Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
PubChem CID170527562
Molecular FormulaC26H26IrNO2-
Molecular Weight576.72 g/mol
Exact Mass577.16
IUPAC Name8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
SMILESCc1ccc2c(-c3[c-]cccc3)nccc2c1.O=C1CCCC2CCCC(O)=C12.[Ir]
InChIInChI=1S/C16H12N.C10H14O2.Ir/c1-12-7-8-15-14(11-12)9-10-17-16(15)13-5-3-2-4-6-13;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h2-5,7-11H,1H3;7,11H,1-6H2;/q-1;;
InChIKeyCZBQGOUNMYYTLJ-UHFFFAOYSA-N
XLogP6.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.36
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

2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;6-methyl-1-phenylisoquinoline
CID 170528078
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
iridium;6-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527838
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-phenylquinoline
CID 170528108
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
CID 170528573
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
CID 170527246
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
CID 170528032
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium;8-methyl-4-phenyl-3,7-phenanthroline
CID 168852706
7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
CID 156674471

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline?
The IUPAC name of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline (CID 170527562) is 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline.
What is the SMILES notation for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline?
The canonical SMILES for 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline is Cc1ccc2c(-c3[c-]cccc3)nccc2c1.O=C1CCCC2CCCC(O)=C12.[Ir].
What is the InChIKey of 8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline?
The InChIKey is CZBQGOUNMYYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C10H14O2.Ir/c1-12-7-8-15-14(11-12)9-10-17-16(15)13-5-3-2-4-6-13;11-8-5-1-3-7-4-2-6-9(12)10(7)8;/h2-5,7-11H,1H3;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;6-methyl-1-phenylisoquinoline?
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline has a molecular weight of 576.72 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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;6-methyl-1-phenylisoquinoline is sourced from PubChem (CID 170527562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).