4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C40H46IrNO3- — CID 171741277

About 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171741277) has the molecular formula C40H46IrNO3- and a molecular weight of 781.03 g/mol. Its IUPAC name is 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 171741277
• Molecular Formula: C40H46IrNO3-
• Molecular Weight: 781.03 g/mol
• Exact Mass: 781.31
• IUPAC Name: 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cccc4ccoc34)ccn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C27H22NO.C13H24O2.Ir/c1-27(2,3)24-16-21(15-19-7-4-5-9-22(19)24)25-17-20(11-13-28-25)23-10-6-8-18-12-14-29-26(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16-17H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: DHRQLOCFEPKWBB-DZTQYQPZSA-N
• XLogP: 11.28
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	11.28
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171741277) is 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3cccc4ccoc34)ccn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is DHRQLOCFEPKWBB-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H22NO.C13H24O2.Ir/c1-27(2,3)24-16-21(15-19-7-4-5-9-22(19)24)25-17-20(11-13-28-25)23-10-6-8-18-12-14-29-26(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16-17H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 781.03 g/mol, XLogP of 11.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171741277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).