4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane

C44H52F3IrN2O2S- — CID 160741975

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane (PubChem CID 160741975) has the molecular formula C44H52F3IrN2O2S- and a molecular weight of 922.19 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane
• PubChem CID: 160741975
• Molecular Formula: C44H52F3IrN2O2S-
• Molecular Weight: 922.19 g/mol
• Exact Mass: 922.33
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane
• SMILES: C.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc(-c2cccc(C(F)(F)F)c2)cc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncn1.[Ir]
• InChI: InChI=1S/C30H24F3N2S.C13H24O2.CH4.Ir/c1-18-24(15-28(36-18)20-9-7-10-22(13-20)30(31,32)33)27-16-26(34-17-35-27)21-12-19-8-5-6-11-23(19)25(14-21)29(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h5-11,13-17H,1-4H3;9-11,14H,5-8H2,1-4H3;1H4;/q-1
• InChIKey: WZMSIPLRWZPJRV-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.19
LogP ≤ 5	13.62
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)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane (CID 160741975) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane is C.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc(-c2cccc(C(F)(F)F)c2)cc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncn1.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane?

The InChIKey is WZMSIPLRWZPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N2S.C13H24O2.CH4.Ir/c1-18-24(15-28(36-18)20-9-7-10-22(13-20)30(31,32)33)27-16-26(34-17-35-27)21-12-19-8-5-6-11-23(19)25(14-21)29(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;/h5-11,13-17H,1-4H3;9-11,14H,5-8H2,1-4H3;1H4;/q-1;;;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane has a molecular weight of 922.19 g/mol, XLogP of 13.62, 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)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane is sourced from PubChem (CID 160741975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).