7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

C47H57F3IrNO2S- — CID 164703073

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (PubChem CID 164703073) has the molecular formula C47H57F3IrNO2S- and a molecular weight of 949.26 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

Molecular Properties

• Compound Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
• PubChem CID: 164703073
• Molecular Formula: C47H57F3IrNO2S-
• Molecular Weight: 949.26 g/mol
• Exact Mass: 949.37
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
• SMILES: CC(C)/C(O)=C/C(=O)C(C)(C)C(F)(F)F.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.[Ir]
• InChI: InChI=1S/C37H42NS.C10H15F3O2.Ir/c1-22(2)31-29-15-16-38-33(27-19-26-13-11-12-14-28(26)30(20-27)37(8,9)10)34(29)39-35(31)32-23(3)17-25(18-24(32)4)21-36(5,6)7;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;/h11-18,20,22H,21H2,1-10H3;5-6,14H,1-4H3;/q-1;;/b;7-5-
• InChIKey: CYJZAXGKNIFWON-IQGCDTTGSA-N
• XLogP: 14.45
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.26
LogP ≤ 5	14.45
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-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (CID 164703073) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is CC(C)/C(O)=C/C(=O)C(C)(C)C(F)(F)F.Cc1cc(CC(C)(C)C)cc(C)c1-c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C(C)C.[Ir].

What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The InChIKey is CYJZAXGKNIFWON-IQGCDTTGSA-N. The full InChI is InChI=1S/C37H42NS.C10H15F3O2.Ir/c1-22(2)31-29-15-16-38-33(27-19-26-13-11-12-14-28(26)30(20-27)37(8,9)10)34(29)39-35(31)32-23(3)17-25(18-24(32)4)21-36(5,6)7;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;/h11-18,20,22H,21H2,1-10H3;5-6,14H,1-4H3;/q-1;;/b;7-5-;.

What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one has a molecular weight of 949.26 g/mol, XLogP of 14.45, 7 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-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 164703073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).