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

C57H67FIrN2O2-2 — CID 162459207

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

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 162459207) has the molecular formula C57H67FIrN2O2-2 and a molecular weight of 1026.41 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 162459207
• Molecular Formula: C57H67FIrN2O2-2
• Molecular Weight: 1026.41 g/mol
• Exact Mass: 1026.50
• IUPAC Name: 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir]
• InChI: InChI=1S/2C22H22N.C13H23FO2.Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*7-12,14,17H,3-6H2,1-2H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i9D,10D;10D
• InChIKey: SHKDWNGHQWRLLU-UPWZOQISSA-N
• XLogP: 15.77
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.41
LogP ≤ 5	15.77
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-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium (CID 162459207) is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CCF.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir].

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

The InChIKey is SHKDWNGHQWRLLU-UPWZOQISSA-N. The full InChI is InChI=1S/2C22H22N.C13H23FO2.Ir/c2*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-4-10(5-2)12(15)9-13(16)11(6-3)7-8-14;/h2*7-12,14,17H,3-6H2,1-2H3;9-11,16H,4-8H2,1-3H3;/q2*-1;;/b;;13-9-;/i9D,10D;10D;;.

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

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1026.41 g/mol, XLogP of 15.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 162459207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).