3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)

C95H86Ir4N4O10-4 — CID 158156526

About 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)

3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone) (PubChem CID 158156526) has the molecular formula C95H86Ir4N4O10-4 and a molecular weight of 2212.62 g/mol. Its IUPAC name is 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone).

Molecular Properties

• Compound Name: 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)
• PubChem CID: 158156526
• Molecular Formula: C95H86Ir4N4O10-4
• Molecular Weight: 2212.62 g/mol
• Exact Mass: 2214.49
• IUPAC Name: 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)
• SMILES: CC(=O)C(=C(C)O)C1CCCCC1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C(=O)c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccnc(-c2[c-]ccc(C(=O)c3ccccc3)c2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C19H14NO.2C18H12NO.C11H18O2.2C5H8O2.4Ir/c1-14-6-4-8-16(12-14)19(21)17-9-5-7-15(13-17)18-10-2-3-11-20-18;1-14-10-11-20-18(12-14)16-8-5-9-17(13-16)19(21)15-6-3-2-4-7-15;2*20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;1-8(12)11(9(2)13)10-6-4-3-5-7-10;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;2-7,9-13H,1H3;2*1-8,10-13H;10,12H,3-7H2,1-2H3;2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: UCBGOAAPSQUOAW-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 231.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.62
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)?

The IUPAC name of 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone) (CID 158156526) is 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone).

What is the SMILES notation for 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)?

The canonical SMILES for 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone) is CC(=O)C(=C(C)O)C1CCCCC1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C(=O)c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccnc(-c2[c-]ccc(C(=O)c3ccccc3)c2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)?

The InChIKey is UCBGOAAPSQUOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14NO.2C18H12NO.C11H18O2.2C5H8O2.4Ir/c1-14-6-4-8-16(12-14)19(21)17-9-5-7-15(13-17)18-10-2-3-11-20-18;1-14-10-11-20-18(12-14)16-8-5-9-17(13-16)19(21)15-6-3-2-4-7-15;2*20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;1-8(12)11(9(2)13)10-6-4-3-5-7-10;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;2-7,9-13H,1H3;2*1-8,10-13H;10,12H,3-7H2,1-2H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone)?

3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone) has a molecular weight of 2212.62 g/mol, XLogP of 20.79, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone) is sourced from PubChem (CID 158156526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).