2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C38H25BrN4 — CID 90436006

IUPAC2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2cccc(-c3ccc(-c4ccccn4)cc3)c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C38H25BrN4/c39-34-24-32(31-15-9-14-30(22-31)26-17-19-27(20-18-26)35-16-7-8-21-40-35)23-33(25-34)38-42-36(28-10-3-1-4-11-28)41-37(43-38)29-12-5-2-6-13-29/h1-25H
InChIKeyMXZMKBBBEZOKSZ-UHFFFAOYSA-N
MW617.55 g/mol
LogP10.03
Rot. Bonds6

About 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 90436006) has the molecular formula C38H25BrN4 and a molecular weight of 617.55 g/mol. Its IUPAC name is 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID90436006
Molecular FormulaC38H25BrN4
Molecular Weight617.55 g/mol
Exact Mass616.13
IUPAC Name2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2cccc(-c3ccc(-c4ccccn4)cc3)c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C38H25BrN4/c39-34-24-32(31-15-9-14-30(22-31)26-17-19-27(20-18-26)35-16-7-8-21-40-35)23-33(25-34)38-42-36(28-10-3-1-4-11-28)41-37(43-38)29-12-5-2-6-13-29/h1-25H
InChIKeyMXZMKBBBEZOKSZ-UHFFFAOYSA-N
XLogP10.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.55
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 90436006) is 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1cc(-c2cccc(-c3ccc(-c4ccccn4)cc3)c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MXZMKBBBEZOKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BrN4/c39-34-24-32(31-15-9-14-30(22-31)26-17-19-27(20-18-26)35-16-7-8-21-40-35)23-33(25-34)38-42-36(28-10-3-1-4-11-28)41-37(43-38)29-12-5-2-6-13-29/h1-25H.
What are the key properties of 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 617.55 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[3-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 90436006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).