(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

C78H81IrN5O3-2 — CID 172504505

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 172504505) has the molecular formula C78H81IrN5O3-2 and a molecular weight of 1328.75 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 172504505
• Molecular Formula: C78H81IrN5O3-2
• Molecular Weight: 1328.75 g/mol
• Exact Mass: 1328.60
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C44H34N3O.C21H23N2.C13H24O2.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-13,15-25,27-28H,1-4H3;5-9,11-16H,1-4H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-
• InChIKey: KHLJVSADOIXOCS-QPQRVQKTSA-N
• XLogP: 21.30
• TPSA: 109.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.75
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	1
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 (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 172504505) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The InChIKey is KHLJVSADOIXOCS-QPQRVQKTSA-N. The full InChI is InChI=1S/C44H34N3O.C21H23N2.C13H24O2.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-13,15-25,27-28H,1-4H3;5-9,11-16H,1-4H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 1328.75 g/mol, XLogP of 21.30, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 172504505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).