1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C202H273F3Ir4N4O8-4 — CID 157418474

About 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 157418474) has the molecular formula C202H273F3Ir4N4O8-4 and a molecular weight of 3711.29 g/mol. Its IUPAC name is 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

• Compound Name: 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
• PubChem CID: 157418474
• Molecular Formula: C202H273F3Ir4N4O8-4
• Molecular Weight: 3711.29 g/mol
• Exact Mass: 3711.96
• IUPAC Name: 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
• SMILES: CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CC1(C)CCC(C(=O)C=C(O)C2CCC(C)(C)CC2)CC1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C39H50N.C19H32O2.C15H24O2.C7H9F3O2.C5H8O2.4Ir/c4*1-25(2)23-39(24-26(3)4)16-14-29(15-17-39)33-22-35(40-36-19-27(5)18-28(6)37(33)36)31-20-30-12-10-11-13-32(30)34(21-31)38(7,8)9;1-18(2)9-5-14(6-10-18)16(20)13-17(21)15-7-11-19(3,4)12-8-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*10-13,18-19,21-22,25-26,29H,14-17,23-24H2,1-9H3;13-15,20H,5-12H2,1-4H3;11-13,16H,1-10H2;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1
• InChIKey: RPFAJYLQMPSFBC-UHFFFAOYSA-N
• XLogP: 58.85
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3711.29
LogP ≤ 5	58.85
H-Bond Donors ≤ 5	4
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 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The IUPAC name of 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 157418474) is 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

What is the SMILES notation for 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The canonical SMILES for 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CC1(C)CCC(C(=O)C=C(O)C2CCC(C)(C)CC2)CC1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.Cc1cc(C)c2c(C3CCC(CC(C)C)(CC(C)C)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The InChIKey is RPFAJYLQMPSFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C39H50N.C19H32O2.C15H24O2.C7H9F3O2.C5H8O2.4Ir/c4*1-25(2)23-39(24-26(3)4)16-14-29(15-17-39)33-22-35(40-36-19-27(5)18-28(6)37(33)36)31-20-30-12-10-11-13-32(30)34(21-31)38(7,8)9;1-18(2)9-5-14(6-10-18)16(20)13-17(21)15-7-11-19(3,4)12-8-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;;/h4*10-13,18-19,21-22,25-26,29H,14-17,23-24H2,1-9H3;13-15,20H,5-12H2,1-4H3;11-13,16H,1-10H2;3-4,12H,1-2H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 3711.29 g/mol, XLogP of 58.85, 33 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 157418474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).