bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane

C178H219F9Ir3N6O6-6 — CID 160524863

About bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane

bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane (PubChem CID 160524863) has the molecular formula C178H219F9Ir3N6O6-6 and a molecular weight of 3298.45 g/mol. Its IUPAC name is bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane.

Molecular Properties

• Compound Name: bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane
• PubChem CID: 160524863
• Molecular Formula: C178H219F9Ir3N6O6-6
• Molecular Weight: 3298.45 g/mol
• Exact Mass: 3298.65
• IUPAC Name: bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane
• SMILES: C.C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCCC3)cc2c1[2H].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C24H26N.2C23H24N.2C21H22N.3C13H21F3O2.3CH4.3Ir/c2*1-16-11-17(2)13-21(12-16)24-23-14-18(3)22(15-20(23)9-10-25-24)19-7-5-4-6-8-19;2*1-15-10-16(2)12-20(11-15)23-22-13-17(3)21(18-6-4-5-7-18)14-19(22)8-9-24-23;2*1-13(2)19-12-17-6-7-22-21(20(17)11-16(19)5)18-9-14(3)8-15(4)10-18;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;;;/h2*9-12,14-15,19H,4-8H2,1-3H3;2*8-11,13-14,18H,4-7H2,1-3H3;2*6-9,11-13H,1-5H3;3*7,9-10,18H,4-6,8H2,1-3H3;3*1H4;;;/q6*-1;;;;;;;;;/i2*9D,10D;2*8D,9D;2*6D,7D
• InChIKey: QWXUFTPPHRJBIM-WXARXVPFSA-N
• XLogP: 52.56
• TPSA: 189.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3298.45
LogP ≤ 5	52.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?

The IUPAC name of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane (CID 160524863) is bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane.

What is the SMILES notation for bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?

The canonical SMILES for bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane is C.C.C.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC(F)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C(C)C)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C)c2)c2cc(C)c(C3CCCCC3)cc2c1[2H].[Ir].[Ir].[Ir].

What is the InChIKey of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?

The InChIKey is QWXUFTPPHRJBIM-WXARXVPFSA-N. The full InChI is InChI=1S/2C24H26N.2C23H24N.2C21H22N.3C13H21F3O2.3CH4.3Ir/c2*1-16-11-17(2)13-21(12-16)24-23-14-18(3)22(15-20(23)9-10-25-24)19-7-5-4-6-8-19;2*1-15-10-16(2)12-20(11-15)23-22-13-17(3)21(18-6-4-5-7-18)14-19(22)8-9-24-23;2*1-13(2)19-12-17-6-7-22-21(20(17)11-16(19)5)18-9-14(3)8-15(4)10-18;3*1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;;;;;;/h2*9-12,14-15,19H,4-8H2,1-3H3;2*8-11,13-14,18H,4-7H2,1-3H3;2*6-9,11-13H,1-5H3;3*7,9-10,18H,4-6,8H2,1-3H3;3*1H4;;;/q6*-1;;;;;;;;;/i2*9D,10D;2*8D,9D;2*6D,7D;;;;;;;;;.

What are the key properties of bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane?

bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane has a molecular weight of 3298.45 g/mol, XLogP of 52.56, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-cyclohexyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline);tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium);methane is sourced from PubChem (CID 160524863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).