2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine

C56H41N5 — CID 163689498

About 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine

2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 163689498) has the molecular formula C56H41N5 and a molecular weight of 783.98 g/mol. Its IUPAC name is 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 163689498
• Molecular Formula: C56H41N5
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.34
• IUPAC Name: 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: Cc1c(-c2ccccc2)nc(-c2cccc(C3C=C(c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)n4)C=CC3)c2)nc1-c1ccccc1
• InChI: InChI=1S/C56H41N5/c1-38-51(41-19-8-3-9-20-41)57-55(58-52(38)42-21-10-4-11-22-42)49-29-15-27-47(36-49)48-28-16-30-50(37-48)56-60-53(43-23-12-5-13-24-43)59-54(61-56)44-33-31-40(32-34-44)46-26-14-25-45(35-46)39-17-6-2-7-18-39/h2-27,29-37,48H,28H2,1H3
• InChIKey: JRSWCMGKORXRBJ-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 163689498) is 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is Cc1c(-c2ccccc2)nc(-c2cccc(C3C=C(c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)n4)C=CC3)c2)nc1-c1ccccc1.

What is the InChIKey of 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is JRSWCMGKORXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N5/c1-38-51(41-19-8-3-9-20-41)57-55(58-52(38)42-21-10-4-11-22-42)49-29-15-27-47(36-49)48-28-16-30-50(37-48)56-60-53(43-23-12-5-13-24-43)59-54(61-56)44-33-31-40(32-34-44)46-26-14-25-45(35-46)39-17-6-2-7-18-39/h2-27,29-37,48H,28H2,1H3.

What are the key properties of 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 783.98 g/mol, XLogP of 13.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 163689498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).