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

C42H28N6 — CID 122214449

IUPAC2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1
InChIInChI=1S/C42H28N6/c1-5-15-29(16-6-1)37-43-38(30-17-7-2-8-18-30)46-41(45-37)35-25-13-23-33(27-35)34-24-14-26-36(28-34)42-47-39(31-19-9-3-10-20-31)44-40(48-42)32-21-11-4-12-22-32/h1-28H
InChIKeyUPWFQBGMXQNGTD-UHFFFAOYSA-N
MW616.73 g/mol
LogP9.73
Rot. Bonds7

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 122214449) has the molecular formula C42H28N6 and a molecular weight of 616.73 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID122214449
Molecular FormulaC42H28N6
Molecular Weight616.73 g/mol
Exact Mass616.24
IUPAC Name2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1
InChIInChI=1S/C42H28N6/c1-5-15-29(16-6-1)37-43-38(30-17-7-2-8-18-30)46-41(45-37)35-25-13-23-33(27-35)34-24-14-26-36(28-34)42-47-39(31-19-9-3-10-20-31)44-40(48-42)32-21-11-4-12-22-32/h1-28H
InChIKeyUPWFQBGMXQNGTD-UHFFFAOYSA-N
XLogP9.73
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 122214449) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1.
What is the InChIKey of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UPWFQBGMXQNGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6/c1-5-15-29(16-6-1)37-43-38(30-17-7-2-8-18-30)46-41(45-37)35-25-13-23-33(27-35)34-24-14-26-36(28-34)42-47-39(31-19-9-3-10-20-31)44-40(48-42)32-21-11-4-12-22-32/h1-28H.
What are the key properties of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 616.73 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 122214449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).