3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

C51H33N7 — CID 58536498

IUPAC3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESC1=C(c2ccc(-n3cnc4ccccc43)cc2)C=C2C=C(c3ccc(-n4cnc5ccccc54)cc3)C=C3C=C(c4ccc(-n5cnc6ccccc65)cc4)C=C1N23
InChIInChI=1S/C51H33N7/c1-4-10-49-46(7-1)52-31-55(49)40-19-13-34(14-20-40)37-25-43-27-38(35-15-21-41(22-16-35)56-32-53-47-8-2-5-11-50(47)56)29-45-30-39(28-44(26-37)58(43)45)36-17-23-42(24-18-36)57-33-54-48-9-3-6-12-51(48)57/h1-33H
InChIKeyBXVLINYQDRJRTF-UHFFFAOYSA-N
MW743.87 g/mol
LogP11.25
Rot. Bonds6

About 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 58536498) has the molecular formula C51H33N7 and a molecular weight of 743.87 g/mol. Its IUPAC name is 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID58536498
Molecular FormulaC51H33N7
Molecular Weight743.87 g/mol
Exact Mass743.28
IUPAC Name3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESC1=C(c2ccc(-n3cnc4ccccc43)cc2)C=C2C=C(c3ccc(-n4cnc5ccccc54)cc3)C=C3C=C(c4ccc(-n5cnc6ccccc65)cc4)C=C1N23
InChIInChI=1S/C51H33N7/c1-4-10-49-46(7-1)52-31-55(49)40-19-13-34(14-20-40)37-25-43-27-38(35-15-21-41(22-16-35)56-32-53-47-8-2-5-11-50(47)56)29-45-30-39(28-44(26-37)58(43)45)36-17-23-42(24-18-36)57-33-54-48-9-3-6-12-51(48)57/h1-33H
InChIKeyBXVLINYQDRJRTF-UHFFFAOYSA-N
XLogP11.25
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
CID 58536544
4-(benzimidazol-1-yl)benzaldehyde
CID 737733
CID 174119246
CID 174119246
1-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]benzimidazole
CID 141165148
(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethanamine
CID 25324450
1-(4-ethoxyphenyl)benzimidazole
CID 175001446
2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile
CID 169398531
(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-methylethanamine
CID 25323496
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
CID 58978587
1-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]benzimidazole
CID 134191315
1-[4-(benzimidazol-1-yl)phenyl]propan-2-amine
CID 55237590
2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 13423944

Frequently Asked Questions

What is the IUPAC name of 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (CID 58536498) is 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is C1=C(c2ccc(-n3cnc4ccccc43)cc2)C=C2C=C(c3ccc(-n4cnc5ccccc54)cc3)C=C3C=C(c4ccc(-n5cnc6ccccc65)cc4)C=C1N23.
What is the InChIKey of 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is BXVLINYQDRJRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N7/c1-4-10-49-46(7-1)52-31-55(49)40-19-13-34(14-20-40)37-25-43-27-38(35-15-21-41(22-16-35)56-32-53-47-8-2-5-11-50(47)56)29-45-30-39(28-44(26-37)58(43)45)36-17-23-42(24-18-36)57-33-54-48-9-3-6-12-51(48)57/h1-33H.
What are the key properties of 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 743.87 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tris[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 58536498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).