4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium

C38H45F6IrN2O2S- — CID 156621973

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium (PubChem CID 156621973) has the molecular formula C38H45F6IrN2O2S- and a molecular weight of 900.06 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium
• PubChem CID: 156621973
• Molecular Formula: C38H45F6IrN2O2S-
• Molecular Weight: 900.06 g/mol
• Exact Mass: 900.27
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium
• SMILES: CCC(CC)/C(O)=C/C(=O)C(CC)(CC)C(F)(F)F.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir]
• InChI: InChI=1S/C24H22F3N2S.C14H23F3O2.Ir/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17;/h5-8,12-13H,9-10H2,1-4H3;9-10,18H,5-8H2,1-4H3;/q-1;;/b;11-9-
• InChIKey: DHUSECCBRCCHPL-UTAAMMLDSA-N
• XLogP: 12.21
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.06
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium (CID 156621973) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium is CCC(CC)/C(O)=C/C(=O)C(CC)(CC)C(F)(F)F.Cc1c(CCC(F)(F)F)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-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium?

The InChIKey is DHUSECCBRCCHPL-UTAAMMLDSA-N. The full InChI is InChI=1S/C24H22F3N2S.C14H23F3O2.Ir/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17;/h5-8,12-13H,9-10H2,1-4H3;9-10,18H,5-8H2,1-4H3;/q-1;;/b;11-9-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium has a molecular weight of 900.06 g/mol, XLogP of 12.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3-(trifluoromethyl)non-5-en-4-one;iridium is sourced from PubChem (CID 156621973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).