(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline

C45H56IrNO2- — CID 162482637

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline (PubChem CID 162482637) has the molecular formula C45H56IrNO2- and a molecular weight of 835.17 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline
• PubChem CID: 162482637
• Molecular Formula: C45H56IrNO2-
• Molecular Weight: 835.17 g/mol
• Exact Mass: 835.39
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.CCC(CC)c1c(C)ccc2[c-]c(-c3nccc4c3ccc3cc(C)ccc34)ccc12.[Ir]
• InChI: InChI=1S/C30H28N.C15H28O2.Ir/c1-5-21(6-2)29-20(4)8-9-23-18-24(11-13-26(23)29)30-28-14-10-22-17-19(3)7-12-25(22)27(28)15-16-31-30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-17,21H,5-6H2,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: CTXGSWARDJOJGT-SWPBDETKSA-N
• XLogP: 13.18
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.17
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline (CID 162482637) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.CCC(CC)c1c(C)ccc2[c-]c(-c3nccc4c3ccc3cc(C)ccc34)ccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline?

The InChIKey is CTXGSWARDJOJGT-SWPBDETKSA-N. The full InChI is InChI=1S/C30H28N.C15H28O2.Ir/c1-5-21(6-2)29-20(4)8-9-23-18-24(11-13-26(23)29)30-28-14-10-22-17-19(3)7-12-25(22)27(28)15-16-31-30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-17,21H,5-6H2,1-4H3;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;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline has a molecular weight of 835.17 g/mol, XLogP of 13.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 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;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline is sourced from PubChem (CID 162482637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).