(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium

C36H41IrN4O2- — CID 171746020

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium (PubChem CID 171746020) has the molecular formula C36H41IrN4O2- and a molecular weight of 753.97 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
• PubChem CID: 171746020
• Molecular Formula: C36H41IrN4O2-
• Molecular Weight: 753.97 g/mol
• Exact Mass: 754.29
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1nnc(C)n1-c1cc(-c2cc3ccccc3cn2)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C23H17N4.C13H24O2.Ir/c1-15-25-26-16(2)27(15)23-13-20(11-18-8-5-6-10-21(18)23)22-12-17-7-3-4-9-19(17)14-24-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-10,12-14H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: WEMUYUBEGAIILR-DZTQYQPZSA-N
• XLogP: 8.92
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.97
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium (CID 171746020) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1nnc(C)n1-c1cc(-c2cc3ccccc3cn2)[c-]c2ccccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium?

The InChIKey is WEMUYUBEGAIILR-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H17N4.C13H24O2.Ir/c1-15-25-26-16(2)27(15)23-13-20(11-18-8-5-6-10-21(18)23)22-12-17-7-3-4-9-19(17)14-24-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-10,12-14H,1-2H3;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;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium has a molecular weight of 753.97 g/mol, XLogP of 8.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium is sourced from PubChem (CID 171746020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).