6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C38H52IrNO2- — CID 171579026

IUPAC6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(CC4CCCC4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C23H24N.C15H28O2.Ir/c1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,15,18H,3-6,14H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyHHVHQIQEIXBIHB-SWPBDETKSA-N
MW747.06 g/mol
LogP10.70
Rot. Bonds10

About 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171579026) has the molecular formula C38H52IrNO2- and a molecular weight of 747.06 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171579026
Molecular FormulaC38H52IrNO2-
Molecular Weight747.06 g/mol
Exact Mass747.36
IUPAC Name6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(CC4CCCC4)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C23H24N.C15H28O2.Ir/c1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,15,18H,3-6,14H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyHHVHQIQEIXBIHB-SWPBDETKSA-N
XLogP10.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.06
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171579026) is 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc(CC4CCCC4)ccc23)cc(C)c1.[Ir].
What is the InChIKey of 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is HHVHQIQEIXBIHB-SWPBDETKSA-N. The full InChI is InChI=1S/C23H24N.C15H28O2.Ir/c1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,15,18H,3-6,14H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 747.06 g/mol, XLogP of 10.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171579026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).