(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium

C39H51IrN2O2- — CID 162692976

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium (PubChem CID 162692976) has the molecular formula C39H51IrN2O2- and a molecular weight of 772.07 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium
• PubChem CID: 162692976
• Molecular Formula: C39H51IrN2O2-
• Molecular Weight: 772.07 g/mol
• Exact Mass: 772.36
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cccc(C(C)C)c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C26H27N2.C13H24O2.Ir/c1-15(2)21-9-7-8-19-10-11-22-24(20-13-17(5)12-18(6)14-20)27-26(16(3)4)28-25(22)23(19)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-13,15-16H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: FXQQSVGQTUHJPM-DZTQYQPZSA-N
• XLogP: 10.98
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium (CID 162692976) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cccc(C(C)C)c23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium?

The InChIKey is FXQQSVGQTUHJPM-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H27N2.C13H24O2.Ir/c1-15(2)21-9-7-8-19-10-11-22-24(20-13-17(5)12-18(6)14-20)27-26(16(3)4)28-25(22)23(19)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-13,15-16H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium has a molecular weight of 772.07 g/mol, XLogP of 10.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium is sourced from PubChem (CID 162692976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).