4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C49H60F3IrN2O2S- — CID 164703138

About 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 164703138) has the molecular formula C49H60F3IrN2O2S- and a molecular weight of 990.31 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• PubChem CID: 164703138
• Molecular Formula: C49H60F3IrN2O2S-
• Molecular Weight: 990.31 g/mol
• Exact Mass: 990.40
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• SMILES: CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1[c-]c(-c2ncnc3c(C)c(-c4ccc(-c5ccc(CC(C)(C)C(F)(F)F)cc5)cc4)sc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C32H28F3N2S.C17H32O2.Ir/c1-19-14-20(2)16-26(15-19)28-30-27(36-18-37-28)21(3)29(38-30)25-12-10-24(11-13-25)23-8-6-22(7-9-23)17-31(4,5)32(33,34)35;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h6-15,18H,17H2,1-5H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-
• InChIKey: DMVUKEYRYWEPBI-XQKBYGRFSA-N
• XLogP: 14.40
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.31
LogP ≤ 5	14.40
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-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 164703138) is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1[c-]c(-c2ncnc3c(C)c(-c4ccc(-c5ccc(CC(C)(C)C(F)(F)F)cc5)cc4)sc23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The InChIKey is DMVUKEYRYWEPBI-XQKBYGRFSA-N. The full InChI is InChI=1S/C32H28F3N2S.C17H32O2.Ir/c1-19-14-20(2)16-26(15-19)28-30-27(36-18-37-28)21(3)29(38-30)25-12-10-24(11-13-25)23-8-6-22(7-9-23)17-31(4,5)32(33,34)35;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h6-15,18H,17H2,1-5H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 990.31 g/mol, XLogP of 14.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 164703138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).