3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine

C36H24N6 — CID 59516799

IUPAC3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C36H24N6/c1-5-13-25(14-6-1)31-33(27-17-9-3-10-18-27)39-41-35(37-31)29-21-23-30(24-22-29)36-38-32(26-15-7-2-8-16-26)34(40-42-36)28-19-11-4-12-20-28/h1-24H
InChIKeyNZTWOIMQWMZIRE-UHFFFAOYSA-N
MW540.63 g/mol
LogP8.06
Rot. Bonds6

About 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine

3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 59516799) has the molecular formula C36H24N6 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine
PubChem CID59516799
Molecular FormulaC36H24N6
Molecular Weight540.63 g/mol
Exact Mass540.21
IUPAC Name3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C36H24N6/c1-5-13-25(14-6-1)31-33(27-17-9-3-10-18-27)39-41-35(37-31)29-21-23-30(24-22-29)36-38-32(26-15-7-2-8-16-26)34(40-42-36)28-19-11-4-12-20-28/h1-24H
InChIKeyNZTWOIMQWMZIRE-UHFFFAOYSA-N
XLogP8.06
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine (CID 59516799) is 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine is c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is NZTWOIMQWMZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6/c1-5-13-25(14-6-1)31-33(27-17-9-3-10-18-27)39-41-35(37-31)29-21-23-30(24-22-29)36-38-32(26-15-7-2-8-16-26)34(40-42-36)28-19-11-4-12-20-28/h1-24H.
What are the key properties of 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine?
3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 540.63 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 59516799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).