4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

C41H46F6IrN3O2S2- — CID 164703220

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (PubChem CID 164703220) has the molecular formula C41H46F6IrN3O2S2- and a molecular weight of 983.18 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
• PubChem CID: 164703220
• Molecular Formula: C41H46F6IrN3O2S2-
• Molecular Weight: 983.18 g/mol
• Exact Mass: 983.26
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;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.CC(C)c1c(-c2cnc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir]
• InChI: InChI=1S/C31H31F3N3S2.C10H15F3O2.Ir/c1-17(2)24-26-28(39-27(24)22-15-35-23(38-22)14-30(6,7)31(32,33)34)25(36-16-37-26)19-12-18-10-8-9-11-20(18)21(13-19)29(3,4)5;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;/h8-11,13,15-17H,14H2,1-7H3;5-6,14H,1-4H3;/q-1;;/b;7-5-
• InChIKey: FYQXFYYWRJDCDJ-IQGCDTTGSA-N
• XLogP: 13.23
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.18
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one (CID 164703220) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one.

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

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;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.CC(C)c1c(-c2cnc(CC(C)(C)C(F)(F)F)s2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir].

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

The InChIKey is FYQXFYYWRJDCDJ-IQGCDTTGSA-N. The full InChI is InChI=1S/C31H31F3N3S2.C10H15F3O2.Ir/c1-17(2)24-26-28(39-27(24)22-15-35-23(38-22)14-30(6,7)31(32,33)34)25(36-16-37-26)19-12-18-10-8-9-11-20(18)21(13-19)29(3,4)5;1-6(2)7(14)5-8(15)9(3,4)10(11,12)13;/h8-11,13,15-17H,14H2,1-7H3;5-6,14H,1-4H3;/q-1;;/b;7-5-;.

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one has a molecular weight of 983.18 g/mol, XLogP of 13.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-yl-6-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-5-yl]thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 164703220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).