9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole

C55H48N4 — CID 123187653

About 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole

9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole (PubChem CID 123187653) has the molecular formula C55H48N4 and a molecular weight of 765.02 g/mol. Its IUPAC name is 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole.

Molecular Properties

• Compound Name: 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole
• PubChem CID: 123187653
• Molecular Formula: C55H48N4
• Molecular Weight: 765.02 g/mol
• Exact Mass: 764.39
• IUPAC Name: 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C(C)(C)C)c(-c2ccc(-c3ccc(-c4c(-n5c6ccccc6c6ccccc65)cccc4C(C)(C)C)nc3)cn2)c1
• InChI: InChI=1S/C55H48N4/c1-35-23-30-51-42(31-35)41-17-10-11-19-48(41)58(51)38-26-27-44(54(2,3)4)43(32-38)46-28-24-36(33-56-46)37-25-29-47(57-34-37)53-45(55(5,6)7)18-14-22-52(53)59-49-20-12-8-15-39(49)40-16-9-13-21-50(40)59/h8-34H,1-7H3
• InChIKey: NXXPMGWCKMMXQE-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.02
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole?

The IUPAC name of 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole (CID 123187653) is 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole.

What is the SMILES notation for 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole?

The canonical SMILES for 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C(C)(C)C)c(-c2ccc(-c3ccc(-c4c(-n5c6ccccc6c6ccccc65)cccc4C(C)(C)C)nc3)cn2)c1.

What is the InChIKey of 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole?

The InChIKey is NXXPMGWCKMMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N4/c1-35-23-30-51-42(31-35)41-17-10-11-19-48(41)58(51)38-26-27-44(54(2,3)4)43(32-38)46-28-24-36(33-56-46)37-25-29-47(57-34-37)53-45(55(5,6)7)18-14-22-52(53)59-49-20-12-8-15-39(49)40-16-9-13-21-50(40)59/h8-34H,1-7H3.

What are the key properties of 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole?

9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole has a molecular weight of 765.02 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-tert-butyl-3-[5-[6-(2-tert-butyl-6-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]-3-methylcarbazole is sourced from PubChem (CID 123187653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).