6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane

C109H130F4Ir2N4O4-4 — CID 158861239

About 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane

6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane (PubChem CID 158861239) has the molecular formula C109H130F4Ir2N4O4-4 and a molecular weight of 2032.76 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane
• PubChem CID: 158861239
• Molecular Formula: C109H130F4Ir2N4O4-4
• Molecular Weight: 2032.76 g/mol
• Exact Mass: 2033.01
• IUPAC Name: 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane
• SMILES: C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)F.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C([2H])([2H])[2H])c2)n1.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir].[Ir]
• InChI: InChI=1S/2C22H22N.2C18H16N.C14H24F2O2.C13H22F2O2.2CH4.2Ir/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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*4-10H,1-3H3;8,10-11,18H,5-7,9H2,1-4H3;8-10,13,17H,4-7H2,1-3H3;2*1H4;;/q4*-1;;;;;;/i2D3,9D,10D;1D3,10D;6D,7D;7D
• InChIKey: INMNLFYQMMADFW-BWKCTXSZSA-N
• XLogP: 31.09
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2032.76
LogP ≤ 5	31.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane?

The IUPAC name of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane (CID 158861239) is 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane.

What is the SMILES notation for 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane?

The canonical SMILES for 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane is C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)F.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C([2H])([2H])[2H])c2)n1.[2H]c1nc(-c2[c-]c(C([2H])([2H])[2H])cc(C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2ccc(C)cc2c1[2H].[Ir].[Ir].

What is the InChIKey of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane?

The InChIKey is INMNLFYQMMADFW-BWKCTXSZSA-N. The full InChI is InChI=1S/2C22H22N.2C18H16N.C14H24F2O2.C13H22F2O2.2CH4.2Ir/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;2*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;1-4-9(5-2)11(16)8-12(17)10(6-3)7-13(14)15;;;;/h2*7-12,14,17H,3-6H2,1-2H3;2*4-10H,1-3H3;8,10-11,18H,5-7,9H2,1-4H3;8-10,13,17H,4-7H2,1-3H3;2*1H4;;/q4*-1;;;;;;/i2D3,9D,10D;1D3,10D;6D,7D;7D;;;;;;.

What are the key properties of 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane?

6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane has a molecular weight of 2032.76 g/mol, XLogP of 31.09, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane is sourced from PubChem (CID 158861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).