6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium

C59H70F2IrN2O2-2 — CID 162459309

About 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium

6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162459309) has the molecular formula C59H70F2IrN2O2-2 and a molecular weight of 1072.45 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 162459309
• Molecular Formula: C59H70F2IrN2O2-2
• Molecular Weight: 1072.45 g/mol
• Exact Mass: 1072.52
• IUPAC Name: 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)F.[2H]c1cc2cc(CC3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir]
• InChI: InChI=1S/2C23H24N.C13H22F2O2.Ir/c2*1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;/h2*7-12,15,18H,3-6,14H2,1-2H3;8-10,13,17H,4-7H2,1-3H3;/q2*-1;;/b;;12-8-;/i9D,10D;10D
• InChIKey: VWLBNGQZRJYQCD-ZSHFJKOPSA-N
• XLogP: 16.22
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.45
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium (CID 162459309) is 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)F.[2H]c1cc2cc(CC3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(CC3CCCC3)cc2c1[2H].[Ir].

What is the InChIKey of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is VWLBNGQZRJYQCD-ZSHFJKOPSA-N. The full InChI is InChI=1S/2C23H24N.C13H22F2O2.Ir/c2*1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;/h2*7-12,15,18H,3-6,14H2,1-2H3;8-10,13,17H,4-7H2,1-3H3;/q2*-1;;/b;;12-8-;/i9D,10D;10D;;.

What are the key properties of 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium?

6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1072.45 g/mol, XLogP of 16.22, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).