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

C49H61F3IrNO2S- — CID 164703030

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164703030) has the molecular formula C49H61F3IrNO2S- and a molecular weight of 977.31 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164703030
• Molecular Formula: C49H61F3IrNO2S-
• Molecular Weight: 977.31 g/mol
• Exact Mass: 977.40
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3ccc(CC(C)(C)C(F)(F)F)cc3)c(C(C)C)c12.[Ir]
• InChI: InChI=1S/C36H37F3NS.C13H24O2.Ir/c1-21(2)29-30-22(3)20-40-31(26-17-25-11-9-10-12-27(25)28(18-26)34(4,5)6)33(30)41-32(29)24-15-13-23(14-16-24)19-35(7,8)36(37,38)39;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18,20-21H,19H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: HSIDDURAVPVLTE-DZTQYQPZSA-N
• XLogP: 15.31
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.31
LogP ≤ 5	15.31
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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164703030) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3ccc(CC(C)(C)C(F)(F)F)cc3)c(C(C)C)c12.[Ir].

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

The InChIKey is HSIDDURAVPVLTE-DZTQYQPZSA-N. The full InChI is InChI=1S/C36H37F3NS.C13H24O2.Ir/c1-21(2)29-30-22(3)20-40-31(26-17-25-11-9-10-12-27(25)28(18-26)34(4,5)6)33(30)41-32(29)24-15-13-23(14-16-24)19-35(7,8)36(37,38)39;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-16,18,20-21H,19H2,1-8H3;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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 977.31 g/mol, XLogP of 15.31, 12 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)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164703030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).