1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)

C187H236F12Ir5N5O10-5 — CID 158972085

About 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)

1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium) (PubChem CID 158972085) has the molecular formula C187H236F12Ir5N5O10-5 and a molecular weight of 3903.03 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium).

Molecular Properties

• Compound Name: 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)
• PubChem CID: 158972085
• Molecular Formula: C187H236F12Ir5N5O10-5
• Molecular Weight: 3903.03 g/mol
• Exact Mass: 3904.61
• IUPAC Name: 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)
• SMILES: CC(=O)C=C(C)O.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C(C)(C)C)c1.Cc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.Cc1[c-]c(-c2nccc3cc(CC4(C(F)(F)F)CCCC4)ccc23)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C26H27F3N.C25H27F3N.C25H28N.C24H23F3N.2C15H24O2.2C13H24O2.C5H8O2.5Ir/c2*1-25(2,26(27,28)29)17-18-12-13-30-24(14-18)21-15-20-10-6-7-11-22(20)23(16-21)19-8-4-3-5-9-19;1-16-11-19(14-20(12-16)23(2,3)4)22-21-8-7-17(13-18(21)9-10-29-22)15-24(5,6)25(26,27)28;1-17-13-21(16-22(14-17)25(2,3)4)24-23-10-9-19(18-7-5-6-8-18)15-20(23)11-12-26-24;1-16-11-17(2)13-20(12-16)22-21-6-5-18(14-19(21)7-10-28-22)15-23(24(25,26)27)8-3-4-9-23;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h2*6-7,10-14,16,19H,3-5,8-9,17H2,1-2H3;7-10,12-14H,15H2,1-6H3;9-12,14-16,18H,5-8H2,1-4H3;5-7,10-12,14H,3-4,8-9,15H2,1-2H3;2*11-13,16H,1-10H2;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q5*-1
• InChIKey: CTFOQGWWIYJTQK-UHFFFAOYSA-N
• XLogP: 54.23
• TPSA: 250.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3903.03
LogP ≤ 5	54.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)?

The IUPAC name of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium) (CID 158972085) is 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium).

What is the SMILES notation for 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)?

The canonical SMILES for 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium) is CC(=O)C=C(C)O.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.CC(C)(Cc1ccnc(-c2[c-]c3ccccc3c(C3CCCCC3)c2)c1)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C(C)(C)C)c1.Cc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.Cc1[c-]c(-c2nccc3cc(CC4(C(F)(F)F)CCCC4)ccc23)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)?

The InChIKey is CTFOQGWWIYJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H27F3N.C25H27F3N.C25H28N.C24H23F3N.2C15H24O2.2C13H24O2.C5H8O2.5Ir/c2*1-25(2,26(27,28)29)17-18-12-13-30-24(14-18)21-15-20-10-6-7-11-22(20)23(16-21)19-8-4-3-5-9-19;1-16-11-19(14-20(12-16)23(2,3)4)22-21-8-7-17(13-18(21)9-10-29-22)15-24(5,6)25(26,27)28;1-17-13-21(16-22(14-17)25(2,3)4)24-23-10-9-19(18-7-5-6-8-18)15-20(23)11-12-26-24;1-16-11-17(2)13-20(12-16)22-21-6-5-18(14-19(21)7-10-28-22)15-23(24(25,26)27)8-3-4-9-23;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h2*6-7,10-14,16,19H,3-5,8-9,17H2,1-2H3;7-10,12-14H,15H2,1-6H3;9-12,14-16,18H,5-8H2,1-4H3;5-7,10-12,14H,3-4,8-9,15H2,1-2H3;2*11-13,16H,1-10H2;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium)?

1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium) has a molecular weight of 3903.03 g/mol, XLogP of 54.23, 37 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinoline;bis(2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine);bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-[[1-(trifluoromethyl)cyclopentyl]methyl]isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium) is sourced from PubChem (CID 158972085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).