9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole

C56H38N5+ — CID 164809361

IUPAC9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-[n+]6c(-c7ccccc7)[nH]c7ccccc76)cc5)ccc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H37N5/c1-4-14-40(15-5-1)55-57-49-20-10-12-22-53(49)60(55)45-30-24-38(25-31-45)42-28-34-51-47(36-42)48-37-43(29-35-52(48)59(51)44-18-8-3-9-19-44)39-26-32-46(33-27-39)61-54-23-13-11-21-50(54)58-56(61)41-16-6-2-7-17-41/h1-37H/p+1
InChIKeyBEIDWZKZXMZFLR-UHFFFAOYSA-O
MW780.96 g/mol
LogP13.55
Rot. Bonds7

About 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole

9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole (PubChem CID 164809361) has the molecular formula C56H38N5+ and a molecular weight of 780.96 g/mol. Its IUPAC name is 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
PubChem CID164809361
Molecular FormulaC56H38N5+
Molecular Weight780.96 g/mol
Exact Mass780.31
IUPAC Name9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-[n+]6c(-c7ccccc7)[nH]c7ccccc76)cc5)ccc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H37N5/c1-4-14-40(15-5-1)55-57-49-20-10-12-22-53(49)60(55)45-30-24-38(25-31-45)42-28-34-51-47(36-42)48-37-43(29-35-52(48)59(51)44-18-8-3-9-19-44)39-26-32-46(33-27-39)61-54-23-13-11-21-50(54)58-56(61)41-16-6-2-7-17-41/h1-37H/p+1
InChIKeyBEIDWZKZXMZFLR-UHFFFAOYSA-O
XLogP13.55
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.96
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-bis[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazol-3-amine;9-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-N,N-bis[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]carbazol-3-amine
CID 160899710
3,6-diphenyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 123380544
4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline
CID 123286898
2-[3-(1H-benzimidazol-2-yl)-5-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-1-phenylbenzimidazole
CID 58568859
1-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-2-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]benzimidazole;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]-2-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]benzimidazole;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]benzimidazole
CID 159153433
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 121307195
5-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxaline
CID 58161736
9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
3,9-diphenyl-6-[4-[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-4-yl]carbazol-9-yl]carbazole
CID 88866647
9-phenyl-3-[7-(1-phenylbenzimidazol-2-yl)triphenylen-2-yl]carbazole
CID 169294130
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole?
The IUPAC name of 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole (CID 164809361) is 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole.
What is the SMILES notation for 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole?
The canonical SMILES for 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-[n+]6c(-c7ccccc7)[nH]c7ccccc76)cc5)ccc3n4-c3ccccc3)cc2)cc1.
What is the InChIKey of 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole?
The InChIKey is BEIDWZKZXMZFLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H37N5/c1-4-14-40(15-5-1)55-57-49-20-10-12-22-53(49)60(55)45-30-24-38(25-31-45)42-28-34-51-47(36-42)48-37-43(29-35-52(48)59(51)44-18-8-3-9-19-44)39-26-32-46(33-27-39)61-54-23-13-11-21-50(54)58-56(61)41-16-6-2-7-17-41/h1-37H/p+1.
What are the key properties of 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole?
9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole has a molecular weight of 780.96 g/mol, XLogP of 13.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[4-(2-phenyl-3H-benzimidazol-1-ium-1-yl)phenyl]-6-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole is sourced from PubChem (CID 164809361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).