3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole

C87H55N9 — CID 126493490

About 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole

3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole (PubChem CID 126493490) has the molecular formula C87H55N9 and a molecular weight of 1226.46 g/mol. Its IUPAC name is 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
• PubChem CID: 126493490
• Molecular Formula: C87H55N9
• Molecular Weight: 1226.46 g/mol
• Exact Mass: 1225.46
• IUPAC Name: 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
• SMILES: c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7ccccc76)c5)c4)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C87H55N9/c1-3-25-61(26-4-1)94-82-43-20-12-35-73(82)88-85(94)58-48-59(86-89-74-36-13-21-44-83(74)95(86)62-27-5-2-6-28-62)50-60(49-58)87-90-75-37-14-22-45-84(75)96(87)63-29-23-24-56(51-63)57-46-47-81-72(52-57)71-34-11-19-42-80(71)93(81)66-54-64(91-76-38-15-7-30-67(76)68-31-8-16-39-77(68)91)53-65(55-66)92-78-40-17-9-32-69(78)70-33-10-18-41-79(70)92/h1-55H
• InChIKey: GYETWLQFWQOHOW-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 68.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.46
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole?

The IUPAC name of 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole (CID 126493490) is 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole.

What is the SMILES notation for 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole?

The canonical SMILES for 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole is c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cc(-n6c7ccccc7c7ccccc76)cc(-n6c7ccccc7c7ccccc76)c5)c4)c3)nc3ccccc32)cc1.

What is the InChIKey of 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole?

The InChIKey is GYETWLQFWQOHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H55N9/c1-3-25-61(26-4-1)94-82-43-20-12-35-73(82)88-85(94)58-48-59(86-89-74-36-13-21-44-83(74)95(86)62-27-5-2-6-28-62)50-60(49-58)87-90-75-37-14-22-45-84(75)96(87)63-29-23-24-56(51-63)57-46-47-81-72(52-57)71-34-11-19-42-80(71)93(81)66-54-64(91-76-38-15-7-30-67(76)68-31-8-16-39-77(68)91)53-65(55-66)92-78-40-17-9-32-69(78)70-33-10-18-41-79(70)92/h1-55H.

What are the key properties of 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole?

3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole has a molecular weight of 1226.46 g/mol, XLogP of 21.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole is sourced from PubChem (CID 126493490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).