6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol

C38H52IrNO2- — CID 170528376

IUPAC6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
SMILESCCC1(CC)CCCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1ccccc1-c1cc2cc(C3CCCC3)ccc2cn1
InChIInChI=1S/C20H18N.C18H34O2.Ir/c1-2-8-16(9-3-1)20-13-19-12-17(15-6-4-5-7-15)10-11-18(19)14-21-20;1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19;/h1-3,8,10-15H,4-7H2;13-16,19-20H,5-12H2,1-4H3;/q-1;;
InChIKeyPRGAWHOYOIGKPB-UHFFFAOYSA-N
MW747.06 g/mol
LogP9.50
Rot. Bonds6

About 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol

6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol (PubChem CID 170528376) has the molecular formula C38H52IrNO2- and a molecular weight of 747.06 g/mol. Its IUPAC name is 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol.

Molecular Properties

Compound Name6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
PubChem CID170528376
Molecular FormulaC38H52IrNO2-
Molecular Weight747.06 g/mol
Exact Mass747.36
IUPAC Name6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
SMILESCCC1(CC)CCCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1ccccc1-c1cc2cc(C3CCCC3)ccc2cn1
InChIInChI=1S/C20H18N.C18H34O2.Ir/c1-2-8-16(9-3-1)20-13-19-12-17(15-6-4-5-7-15)10-11-18(19)14-21-20;1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19;/h1-3,8,10-15H,4-7H2;13-16,19-20H,5-12H2,1-4H3;/q-1;;
InChIKeyPRGAWHOYOIGKPB-UHFFFAOYSA-N
XLogP9.50
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.06
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-cyclopentyl-2-phenylquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528122
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
iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527334
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002
3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527619
iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170528001
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;6-methyl-3-phenylisoquinoline
CID 170527256
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703
iridium;8-methyl-3-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527598
iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527408
6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)
CID 160772983
(2R,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol;iridium;3-phenylisoquinoline
CID 170528316

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
The IUPAC name of 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol (CID 170528376) is 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol.
What is the SMILES notation for 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
The canonical SMILES for 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol is CCC1(CC)CCCC2CC(CC)(CC)C(O)C2C1O.[Ir].[c-]1ccccc1-c1cc2cc(C3CCCC3)ccc2cn1.
What is the InChIKey of 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
The InChIKey is PRGAWHOYOIGKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C18H34O2.Ir/c1-2-8-16(9-3-1)20-13-19-12-17(15-6-4-5-7-15)10-11-18(19)14-21-20;1-5-17(6-2)11-9-10-13-12-18(7-3,8-4)16(20)14(13)15(17)19;/h1-3,8,10-15H,4-7H2;13-16,19-20H,5-12H2,1-4H3;/q-1;;.
What are the key properties of 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol?
6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol has a molecular weight of 747.06 g/mol, XLogP of 9.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol is sourced from PubChem (CID 170528376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).