(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium

C36H45IrN2O2- — CID 162692595

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium (PubChem CID 162692595) has the molecular formula C36H45IrN2O2- and a molecular weight of 729.99 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
• PubChem CID: 162692595
• Molecular Formula: C36H45IrN2O2-
• Molecular Weight: 729.99 g/mol
• Exact Mass: 730.31
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncnc3c2ccc2c(C)cccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H17N2.C15H28O2.Ir/c1-13-9-14(2)11-16(10-13)20-19-8-7-17-15(3)5-4-6-18(17)21(19)23-12-22-20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-10,12H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: FTUPKRLJEUIGAW-SWPBDETKSA-N
• XLogP: 9.82
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.99
LogP ≤ 5	9.82
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-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium (CID 162692595) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncnc3c2ccc2c(C)cccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium?

The InChIKey is FTUPKRLJEUIGAW-SWPBDETKSA-N. The full InChI is InChI=1S/C21H17N2.C15H28O2.Ir/c1-13-9-14(2)11-16(10-13)20-19-8-7-17-15(3)5-4-6-18(17)21(19)23-12-22-20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-10,12H,1-3H3;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;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium has a molecular weight of 729.99 g/mol, XLogP of 9.82, 8 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-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium is sourced from PubChem (CID 162692595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).