4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium

C43H53IrN2O2S- — CID 164703165

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium (PubChem CID 164703165) has the molecular formula C43H53IrN2O2S- and a molecular weight of 855.20 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 164703165
• Molecular Formula: C43H53IrN2O2S-
• Molecular Weight: 855.20 g/mol
• Exact Mass: 855.35
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium
• SMILES: CC(C)C(C)C(=O)/C=C(\O)C(C)C(C)C.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[Ir]
• InChI: InChI=1S/C30H29N2S.C13H24O2.Ir/c1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;1-8(2)10(5)12(14)7-13(15)11(6)9(3)4;/h8-13,15-16H,1-7H3;7-11,14H,1-6H3;/q-1;;/b;12-7-;/i16D
• InChIKey: MIQDNFWLBKMHTC-ZVBSNCHOSA-N
• XLogP: 12.09
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.20
LogP ≤ 5	12.09
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)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium (CID 164703165) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium is CC(C)C(C)C(=O)/C=C(\O)C(C)C(C)C.[2H]c1nc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2sc(-c3c(C)cc(C)cc3C)c(C)c2n1.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium?

The InChIKey is MIQDNFWLBKMHTC-ZVBSNCHOSA-N. The full InChI is InChI=1S/C30H29N2S.C13H24O2.Ir/c1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;1-8(2)10(5)12(14)7-13(15)11(6)9(3)4;/h8-13,15-16H,1-7H3;7-11,14H,1-6H3;/q-1;;/b;12-7-;/i16D;;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium has a molecular weight of 855.20 g/mol, XLogP of 12.09, 7 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)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 164703165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).