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

C33H21N7 — CID 58536544

IUPAC3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESC1=C2C=C(n3cnc4ccccc43)C=C3C=C(n4cnc5ccccc54)C=C(C=C1n1cnc4ccccc41)N23
InChIInChI=1S/C33H21N7/c1-4-10-31-28(7-1)34-19-37(31)22-13-25-15-23(38-20-35-29-8-2-5-11-32(29)38)17-27-18-24(16-26(14-22)40(25)27)39-21-36-30-9-3-6-12-33(30)39/h1-21H
InChIKeyYBPUHWZCDOMZMW-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.65
Rot. Bonds3

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

3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 58536544) has the molecular formula C33H21N7 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID58536544
Molecular FormulaC33H21N7
Molecular Weight515.58 g/mol
Exact Mass515.19
IUPAC Name3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESC1=C2C=C(n3cnc4ccccc43)C=C3C=C(n4cnc5ccccc54)C=C(C=C1n1cnc4ccccc41)N23
InChIInChI=1S/C33H21N7/c1-4-10-31-28(7-1)34-19-37(31)22-13-25-15-23(38-20-35-29-8-2-5-11-32(29)38)17-27-18-24(16-26(14-22)40(25)27)39-21-36-30-9-3-6-12-33(30)39/h1-21H
InChIKeyYBPUHWZCDOMZMW-UHFFFAOYSA-N
XLogP6.65
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,7,11-tris(benzimidazol-1-yl)-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[4-(benzimidazol-1-yl)phenyl]-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
CID 58536498
4-(benzimidazol-1-yl)pyridin-3-amine
CID 28890030
3-(benzimidazol-1-yl)-1-methylpyrazol-4-amine
CID 103078998
4-(benzimidazol-1-yl)benzaldehyde
CID 737733
2-(benzimidazol-1-yl)-3-methylquinoxaline
CID 115579889
1-(2-ethylphenyl)benzimidazole
CID 22078308
4-(benzimidazol-1-yl)-2-methoxyaniline
CID 63676519
2-amino-4-(benzimidazol-1-yl)phenol
CID 118185058
CID 149192166
CID 149192166
1-(2,3-dichlorophenyl)benzimidazole
CID 42636654
1-(2-methylpyrimidin-4-yl)benzimidazole
CID 112695167
[2-(benzimidazol-1-yl)phenyl]methanamine;hydrochloride
CID 75529767

Frequently Asked Questions

What is the IUPAC name of 3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 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) is 3,7,11-tris(benzimidazol-1-yl)-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(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is C1=C2C=C(n3cnc4ccccc43)C=C3C=C(n4cnc5ccccc54)C=C(C=C1n1cnc4ccccc41)N23.
What is the InChIKey of 3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is YBPUHWZCDOMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N7/c1-4-10-31-28(7-1)34-19-37(31)22-13-25-15-23(38-20-35-29-8-2-5-11-32(29)38)17-27-18-24(16-26(14-22)40(25)27)39-21-36-30-9-3-6-12-33(30)39/h1-21H.
What are the key properties of 3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 515.58 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tris(benzimidazol-1-yl)-13-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 58536544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).