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

C54H63F3IrNO2S- — CID 164703185

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164703185) has the molecular formula C54H63F3IrNO2S- and a molecular weight of 1039.38 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164703185
• Molecular Formula: C54H63F3IrNO2S-
• Molecular Weight: 1039.38 g/mol
• Exact Mass: 1039.42
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)c1c(-c2ccc(-c3ccc(CC(C)(C)C(F)(F)F)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/C41H39F3NS.C13H24O2.Ir/c1-25(2)35-33-20-21-45-36(31-22-30-10-8-9-11-32(30)34(23-31)39(3,4)5)38(33)46-37(35)29-18-16-28(17-19-29)27-14-12-26(13-15-27)24-40(6,7)41(42,43)44;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-21,23,25H,24H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: DUPAZKDXNQDNAL-DZTQYQPZSA-N
• XLogP: 16.67
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.38
LogP ≤ 5	16.67
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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164703185) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)c1c(-c2ccc(-c3ccc(CC(C)(C)C(F)(F)F)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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is DUPAZKDXNQDNAL-DZTQYQPZSA-N. The full InChI is InChI=1S/C41H39F3NS.C13H24O2.Ir/c1-25(2)35-33-20-21-45-36(31-22-30-10-8-9-11-32(30)34(23-31)39(3,4)5)38(33)46-37(35)29-18-16-28(17-19-29)27-14-12-26(13-15-27)24-40(6,7)41(42,43)44;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-21,23,25H,24H2,1-7H3;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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1039.38 g/mol, XLogP of 16.67, 13 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)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164703185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).