5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C17H12N4 — CID 162650054

IUPAC5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESC(=C/c1cnc2c3cccnc3nn2c1)\c1ccccc1
InChIInChI=1S/C17H12N4/c1-2-5-13(6-3-1)8-9-14-11-19-17-15-7-4-10-18-16(15)20-21(17)12-14/h1-12H/b9-8+
InChIKeySNPCLEVEJDXCPB-CMDGGOBGSA-N
MW272.31 g/mol
LogP3.45
Rot. Bonds2

About 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 162650054) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID162650054
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESC(=C/c1cnc2c3cccnc3nn2c1)\c1ccccc1
InChIInChI=1S/C17H12N4/c1-2-5-13(6-3-1)8-9-14-11-19-17-15-7-4-10-18-16(15)20-21(17)12-14/h1-12H/b9-8+
InChIKeySNPCLEVEJDXCPB-CMDGGOBGSA-N
XLogP3.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 162650054) is 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is C(=C/c1cnc2c3cccnc3nn2c1)\c1ccccc1.
What is the InChIKey of 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is SNPCLEVEJDXCPB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12N4/c1-2-5-13(6-3-1)8-9-14-11-19-17-15-7-4-10-18-16(15)20-21(17)12-14/h1-12H/b9-8+.
What are the key properties of 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 272.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-phenylethenyl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 162650054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).