4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C42H48IrNO2- — CID 172506456

About 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 172506456) has the molecular formula C42H48IrNO2- and a molecular weight of 791.07 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 172506456
• Molecular Formula: C42H48IrNO2-
• Molecular Weight: 791.07 g/mol
• Exact Mass: 791.33
• IUPAC Name: 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3cc4ccccc4c4ccccc34)cc2)c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C29H24N.C13H24O2.Ir/c1-29(2,3)23-16-17-30-28(19-23)21-14-12-20(13-15-21)27-18-22-8-4-5-9-24(22)25-10-6-7-11-26(25)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16-19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: BJSZRLWPJMJCIZ-DZTQYQPZSA-N
• XLogP: 11.69
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.07
LogP ≤ 5	11.69
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 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 172506456) is 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1ccnc(-c2[c-]cc(-c3cc4ccccc4c4ccccc34)cc2)c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is BJSZRLWPJMJCIZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H24N.C13H24O2.Ir/c1-29(2,3)23-16-17-30-28(19-23)21-14-12-20(13-15-21)27-18-22-8-4-5-9-24(22)25-10-6-7-11-26(25)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16-19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 791.07 g/mol, XLogP of 11.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 172506456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).