1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H49IrNO2P- — CID 172528301

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 172528301) has the molecular formula C44H49IrNO2P- and a molecular weight of 847.07 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 172528301
• Molecular Formula: C44H49IrNO2P-
• Molecular Weight: 847.07 g/mol
• Exact Mass: 847.31
• IUPAC Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2nccc3c4ccccc4p(-c4ccccc4)c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C31H25NP.C13H24O2.Ir/c1-31(2,3)27-20-22(19-21-11-7-8-14-24(21)27)29-30-26(17-18-32-29)25-15-9-10-16-28(25)33(30)23-12-5-4-6-13-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-18,20H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: AQCAIHFVGJLCAV-DZTQYQPZSA-N
• XLogP: 13.15
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	13.15
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 172528301) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3c4ccccc4p(-c4ccccc4)c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is AQCAIHFVGJLCAV-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H25NP.C13H24O2.Ir/c1-31(2,3)27-20-22(19-21-11-7-8-14-24(21)27)29-30-26(17-18-32-29)25-15-9-10-16-28(25)33(30)23-12-5-4-6-13-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-18,20H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 847.07 g/mol, XLogP of 13.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 172528301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).