(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline

C54H63IrN2O3- — CID 162692430

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline (PubChem CID 162692430) has the molecular formula C54H63IrN2O3- and a molecular weight of 980.33 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline
• PubChem CID: 162692430
• Molecular Formula: C54H63IrN2O3-
• Molecular Weight: 980.33 g/mol
• Exact Mass: 980.45
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline
• SMILES: CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc(C(C)C)nc32)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C39H35N2O.C15H28O2.Ir/c1-22(2)28-19-27-16-18-31-36(40-39(24(5)6)41-37(31)35(27)33(20-28)23(3)4)32-14-10-13-30-29-17-15-26(21-34(29)42-38(30)32)25-11-8-7-9-12-25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15-24H,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: GEHQAJLEJABJQM-SWPBDETKSA-N
• XLogP: 15.83
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.33
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline (CID 162692430) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline is CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc(C(C)C)nc32)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline?

The InChIKey is GEHQAJLEJABJQM-SWPBDETKSA-N. The full InChI is InChI=1S/C39H35N2O.C15H28O2.Ir/c1-22(2)28-19-27-16-18-31-36(40-39(24(5)6)41-37(31)35(27)33(20-28)23(3)4)32-14-10-13-30-29-17-15-26(21-34(29)42-38(30)32)25-11-8-7-9-12-25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-13,15-24H,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline has a molecular weight of 980.33 g/mol, XLogP of 15.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline is sourced from PubChem (CID 162692430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).