3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene

C20H14N4 — CID 67503423

IUPAC3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
SMILESc1ccc(-c2cnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C20H14N4/c1-2-7-14(8-3-1)18-13-22-20-15-9-4-5-10-16(15)23-19-17(24(18)20)11-6-12-21-19/h1-13H,(H,21,23)
InChIKeyYPHGKUKXMUBUPF-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.66
Rot. Bonds1

About 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene

3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene (PubChem CID 67503423) has the molecular formula C20H14N4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene.

Molecular Properties

Compound Name3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
PubChem CID67503423
Molecular FormulaC20H14N4
Molecular Weight310.36 g/mol
Exact Mass310.12
IUPAC Name3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
SMILESc1ccc(-c2cnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C20H14N4/c1-2-7-14(8-3-1)18-13-22-20-15-9-4-5-10-16(15)23-19-17(24(18)20)11-6-12-21-19/h1-13H,(H,21,23)
InChIKeyYPHGKUKXMUBUPF-UHFFFAOYSA-N
XLogP4.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
The IUPAC name of 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene (CID 67503423) is 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene.
What is the SMILES notation for 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
The canonical SMILES for 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene is c1ccc(-c2cnc3n2-c2cccnc2Nc2ccccc2-3)cc1.
What is the InChIKey of 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
The InChIKey is YPHGKUKXMUBUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4/c1-2-7-14(8-3-1)18-13-22-20-15-9-4-5-10-16(15)23-19-17(24(18)20)11-6-12-21-19/h1-13H,(H,21,23).
What are the key properties of 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?
3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene has a molecular weight of 310.36 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene is sourced from PubChem (CID 67503423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).