3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one

C46H30N6O — CID 170781189

IUPAC3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1-c1nc(-c2ccccc2)c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)nc1-c1ccccc1
InChIInChI=1S/C46H30N6O/c53-46-37(29-34-24-13-14-27-38(34)47-46)42-40(31-18-7-2-8-19-31)48-41(39(49-42)30-16-5-1-6-17-30)35-25-15-26-36(28-35)45-51-43(32-20-9-3-10-21-32)50-44(52-45)33-22-11-4-12-23-33/h1-29H,(H,47,53)
InChIKeyNJTHTYQUBQELSJ-UHFFFAOYSA-N
MW682.79 g/mol
LogP10.17
Rot. Bonds7

About 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one

3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one (PubChem CID 170781189) has the molecular formula C46H30N6O and a molecular weight of 682.79 g/mol. Its IUPAC name is 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one
PubChem CID170781189
Molecular FormulaC46H30N6O
Molecular Weight682.79 g/mol
Exact Mass682.25
IUPAC Name3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1-c1nc(-c2ccccc2)c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)nc1-c1ccccc1
InChIInChI=1S/C46H30N6O/c53-46-37(29-34-24-13-14-27-38(34)47-46)42-40(31-18-7-2-8-19-31)48-41(39(49-42)30-16-5-1-6-17-30)35-25-15-26-36(28-35)45-51-43(32-20-9-3-10-21-32)50-44(52-45)33-22-11-4-12-23-33/h1-29H,(H,47,53)
InChIKeyNJTHTYQUBQELSJ-UHFFFAOYSA-N
XLogP10.17
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one (CID 170781189) is 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1-c1nc(-c2ccccc2)c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)nc1-c1ccccc1.
What is the InChIKey of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one?
The InChIKey is NJTHTYQUBQELSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6O/c53-46-37(29-34-24-13-14-27-38(34)47-46)42-40(31-18-7-2-8-19-31)48-41(39(49-42)30-16-5-1-6-17-30)35-25-15-26-36(28-35)45-51-43(32-20-9-3-10-21-32)50-44(52-45)33-22-11-4-12-23-33/h1-29H,(H,47,53).
What are the key properties of 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one?
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one has a molecular weight of 682.79 g/mol, XLogP of 10.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylpyrazin-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 170781189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).