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

C51H66IrNO2S- — CID 164703021

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

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164703021) has the molecular formula C51H66IrNO2S- and a molecular weight of 949.38 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164703021
• Molecular Formula: C51H66IrNO2S-
• Molecular Weight: 949.38 g/mol
• Exact Mass: 949.44
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)c1c(-c2ccc(C3CCC(C)(C)CC3)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C38H42NS.C13H24O2.Ir/c1-24(2)33-31-18-21-39-34(29-22-28-10-8-9-11-30(28)32(23-29)37(3,4)5)36(31)40-35(33)27-14-12-25(13-15-27)26-16-19-38(6,7)20-17-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,18,21,23-24,26H,16-17,19-20H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: JXVORWJSJOIRLY-DZTQYQPZSA-N
• XLogP: 15.56
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.38
LogP ≤ 5	15.56
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 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164703021) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)c1c(-c2ccc(C3CCC(C)(C)CC3)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is JXVORWJSJOIRLY-DZTQYQPZSA-N. The full InChI is InChI=1S/C38H42NS.C13H24O2.Ir/c1-24(2)33-31-18-21-39-34(29-22-28-10-8-9-11-30(28)32(23-29)37(3,4)5)36(31)40-35(33)27-14-12-25(13-15-27)26-16-19-38(6,7)20-17-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,18,21,23-24,26H,16-17,19-20H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 949.38 g/mol, XLogP of 15.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164703021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).