9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C79H54N6O — CID 169288868

About 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 169288868) has the molecular formula C79H54N6O and a molecular weight of 1103.34 g/mol. Its IUPAC name is 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 169288868
• Molecular Formula: C79H54N6O
• Molecular Weight: 1103.34 g/mol
• Exact Mass: 1102.44
• IUPAC Name: 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)ncc1-c1c(-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C79H54N6O/c1-52-47-77(80-50-66(52)78-74(83-67-36-13-8-29-60(67)61-30-9-14-37-68(61)83)43-22-44-75(78)84-69-38-15-10-31-62(69)63-32-11-16-39-70(63)84)85-71-40-17-12-33-64(71)65-46-45-57(49-76(65)85)86-56-28-20-27-55(48-56)81-51-82(73-42-19-18-41-72(73)81)79-58(53-23-4-2-5-24-53)34-21-35-59(79)54-25-6-3-7-26-54/h2-50H,51H2,1H3
• InChIKey: KHXOHABJEDXUHV-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 43.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.34
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 169288868) is 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)ncc1-c1c(-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is KHXOHABJEDXUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H54N6O/c1-52-47-77(80-50-66(52)78-74(83-67-36-13-8-29-60(67)61-30-9-14-37-68(61)83)43-22-44-75(78)84-69-38-15-10-31-62(69)63-32-11-16-39-70(63)84)85-71-40-17-12-33-64(71)65-46-45-57(49-76(65)85)86-56-28-20-27-55(48-56)81-51-82(73-42-19-18-41-72(73)81)79-58(53-23-4-2-5-24-53)34-21-35-59(79)54-25-6-3-7-26-54/h2-50H,51H2,1H3.

What are the key properties of 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 1103.34 g/mol, XLogP of 20.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 169288868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).