4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile

C21H13N5 — CID 174355075

IUPAC4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)nc3cnc4[nH]ccc4c32)cc1
InChIInChI=1S/C21H13N5/c22-12-14-6-8-16(9-7-14)26-19-17-10-11-23-20(17)24-13-18(19)25-21(26)15-4-2-1-3-5-15/h1-11,13H,(H,23,24)
InChIKeyHVQQSKFQEBDLDF-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.44
Rot. Bonds2

About 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile

4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile (PubChem CID 174355075) has the molecular formula C21H13N5 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile
PubChem CID174355075
Molecular FormulaC21H13N5
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Name4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)nc3cnc4[nH]ccc4c32)cc1
InChIInChI=1S/C21H13N5/c22-12-14-6-8-16(9-7-14)26-19-17-10-11-23-20(17)24-13-18(19)25-21(26)15-4-2-1-3-5-15/h1-11,13H,(H,23,24)
InChIKeyHVQQSKFQEBDLDF-UHFFFAOYSA-N
XLogP4.44
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile?
The IUPAC name of 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile (CID 174355075) is 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile.
What is the SMILES notation for 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile?
The canonical SMILES for 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile is N#Cc1ccc(-n2c(-c3ccccc3)nc3cnc4[nH]ccc4c32)cc1.
What is the InChIKey of 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile?
The InChIKey is HVQQSKFQEBDLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5/c22-12-14-6-8-16(9-7-14)26-19-17-10-11-23-20(17)24-13-18(19)25-21(26)15-4-2-1-3-5-15/h1-11,13H,(H,23,24).
What are the key properties of 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile?
4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile is sourced from PubChem (CID 174355075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).