3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

C21H14N4 — CID 163237262

IUPAC3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
SMILESC1=CC2=NC(c3ccccc3)=NC3=NC(c4ccccc4)=CC(=C1)N23
InChIInChI=1S/C21H14N4/c1-3-8-15(9-4-1)18-14-17-12-7-13-19-23-20(16-10-5-2-6-11-16)24-21(22-18)25(17)19/h1-14H
InChIKeyQIXLCZYSKDLHQW-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.01
Rot. Bonds2

About 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene (PubChem CID 163237262) has the molecular formula C21H14N4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
PubChem CID163237262
Molecular FormulaC21H14N4
Molecular Weight322.37 g/mol
Exact Mass322.12
IUPAC Name3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
SMILESC1=CC2=NC(c3ccccc3)=NC3=NC(c4ccccc4)=CC(=C1)N23
InChIInChI=1S/C21H14N4/c1-3-8-15(9-4-1)18-14-17-12-7-13-19-23-20(16-10-5-2-6-11-16)24-21(22-18)25(17)19/h1-14H
InChIKeyQIXLCZYSKDLHQW-UHFFFAOYSA-N
XLogP4.01
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The IUPAC name of 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene (CID 163237262) is 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene is C1=CC2=NC(c3ccccc3)=NC3=NC(c4ccccc4)=CC(=C1)N23.
What is the InChIKey of 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The InChIKey is QIXLCZYSKDLHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4/c1-3-8-15(9-4-1)18-14-17-12-7-13-19-23-20(16-10-5-2-6-11-16)24-21(22-18)25(17)19/h1-14H.
What are the key properties of 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene has a molecular weight of 322.37 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenyl-2,4,6,13-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 163237262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).