9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole

C52H49N3O — CID 162771098

About 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole

9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole (PubChem CID 162771098) has the molecular formula C52H49N3O and a molecular weight of 731.98 g/mol. Its IUPAC name is 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole
• PubChem CID: 162771098
• Molecular Formula: C52H49N3O
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.39
• IUPAC Name: 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole
• SMILES: Cc1cnc(-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3ccc(Oc4cccc(-c5cc(C6CCC(C)(C)CC6C)c(C)cn5)c4)cc32)cc1C
• InChI: InChI=1S/C52H49N3O/c1-33-25-51(54-31-35(33)3)55-49-22-19-40(39-17-15-38(16-18-39)37-11-8-7-9-12-37)27-47(49)45-21-20-43(28-50(45)55)56-42-14-10-13-41(26-42)48-29-46(36(4)32-53-48)44-23-24-52(5,6)30-34(44)2/h7-22,25-29,31-32,34,44H,23-24,30H2,1-6H3
• InChIKey: ACVJYTNCIFXUMD-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole?

The IUPAC name of 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole (CID 162771098) is 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole.

What is the SMILES notation for 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole?

The canonical SMILES for 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole is Cc1cnc(-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3ccc(Oc4cccc(-c5cc(C6CCC(C)(C)CC6C)c(C)cn5)c4)cc32)cc1C.

What is the InChIKey of 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole?

The InChIKey is ACVJYTNCIFXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O/c1-33-25-51(54-31-35(33)3)55-49-22-19-40(39-17-15-38(16-18-39)37-11-8-7-9-12-37)27-47(49)45-21-20-43(28-50(45)55)56-42-14-10-13-41(26-42)48-29-46(36(4)32-53-48)44-23-24-52(5,6)30-34(44)2/h7-22,25-29,31-32,34,44H,23-24,30H2,1-6H3.

What are the key properties of 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole?

9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole has a molecular weight of 731.98 g/mol, XLogP of 14.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,5-dimethyl-2-pyridinyl)-2-[3-[5-methyl-4-(2,4,4-trimethylcyclohexyl)-2-pyridinyl]phenoxy]-6-(4-phenylphenyl)carbazole is sourced from PubChem (CID 162771098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).