3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene

C50H32N8 — CID 123507806

IUPAC3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
SMILESc1ccc(-n2c(-c3ccc(C4=Nc5ncccc5C(c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)=Nc5ncccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C50H32N8/c1-3-13-37(14-4-1)57-43-21-9-7-19-41(43)53-49(57)35-27-23-33(24-28-35)45-39-17-11-31-51-47(39)56-46(40-18-12-32-52-48(40)55-45)34-25-29-36(30-26-34)50-54-42-20-8-10-22-44(42)58(50)38-15-5-2-6-16-38/h1-32H
InChIKeyGHQKQBGJOUHGJH-UHFFFAOYSA-N
MW744.86 g/mol
LogP11.14
Rot. Bonds6

About 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene

3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene (PubChem CID 123507806) has the molecular formula C50H32N8 and a molecular weight of 744.86 g/mol. Its IUPAC name is 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene.

Molecular Properties

Compound Name3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
PubChem CID123507806
Molecular FormulaC50H32N8
Molecular Weight744.86 g/mol
Exact Mass744.27
IUPAC Name3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
SMILESc1ccc(-n2c(-c3ccc(C4=Nc5ncccc5C(c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)=Nc5ncccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C50H32N8/c1-3-13-37(14-4-1)57-43-21-9-7-19-41(43)53-49(57)35-27-23-33(24-28-35)45-39-17-11-31-51-47(39)56-46(40-18-12-32-52-48(40)55-45)34-25-29-36(30-26-34)50-54-42-20-8-10-22-44(42)58(50)38-15-5-2-6-16-38/h1-32H
InChIKeyGHQKQBGJOUHGJH-UHFFFAOYSA-N
XLogP11.14
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene with MolForge

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Related Compounds

1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
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CID 138705119
8-(1-phenylbenzimidazol-2-yl)quinoline
CID 23527786
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)phenoxy]phenyl]benzimidazole
CID 141099436
5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoxaline
CID 138705106
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070
1-phenyl-2-(2-phenylphenyl)benzimidazole
CID 139044287
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
1-phenyl-2-pyridin-3-ylbenzimidazole
CID 24821366
2-[2,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 141061579

Frequently Asked Questions

What is the IUPAC name of 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
The IUPAC name of 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene (CID 123507806) is 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene.
What is the SMILES notation for 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
The canonical SMILES for 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene is c1ccc(-n2c(-c3ccc(C4=Nc5ncccc5C(c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)=Nc5ncccc54)cc3)nc3ccccc32)cc1.
What is the InChIKey of 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
The InChIKey is GHQKQBGJOUHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N8/c1-3-13-37(14-4-1)57-43-21-9-7-19-41(43)53-49(57)35-27-23-33(24-28-35)45-39-17-11-31-51-47(39)56-46(40-18-12-32-52-48(40)55-45)34-25-29-36(30-26-34)50-54-42-20-8-10-22-44(42)58(50)38-15-5-2-6-16-38/h1-32H.
What are the key properties of 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene has a molecular weight of 744.86 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene is sourced from PubChem (CID 123507806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).