3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

C13H8N8 — CID 135884177

IUPAC3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESc1ccc2[nH]c(-c3nnc4ccc5nncn5n34)nc2c1
InChIInChI=1S/C13H8N8/c1-2-4-9-8(3-1)15-12(16-9)13-19-18-11-6-5-10-17-14-7-20(10)21(11)13/h1-7H,(H,15,16)
InChIKeyPXGPHPWRMQONDK-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.32
Rot. Bonds1

About 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (PubChem CID 135884177) has the molecular formula C13H8N8 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
PubChem CID135884177
Molecular FormulaC13H8N8
Molecular Weight276.26 g/mol
Exact Mass276.09
IUPAC Name3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESc1ccc2[nH]c(-c3nnc4ccc5nncn5n34)nc2c1
InChIInChI=1S/C13H8N8/c1-2-4-9-8(3-1)15-12(16-9)13-19-18-11-6-5-10-17-14-7-20(10)21(11)13/h1-7H,(H,15,16)
InChIKeyPXGPHPWRMQONDK-UHFFFAOYSA-N
XLogP1.32
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (CID 135884177) is 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is c1ccc2[nH]c(-c3nnc4ccc5nncn5n34)nc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The InChIKey is PXGPHPWRMQONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8/c1-2-4-9-8(3-1)15-12(16-9)13-19-18-11-6-5-10-17-14-7-20(10)21(11)13/h1-7H,(H,15,16).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene has a molecular weight of 276.26 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is sourced from PubChem (CID 135884177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).