2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine

C56H41N5 — CID 154613613

About 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 154613613) has the molecular formula C56H41N5 and a molecular weight of 783.98 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 154613613
• Molecular Formula: C56H41N5
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.34
• IUPAC Name: 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine
• SMILES: C=C1/C(=C\C)c2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)n3)cccc2C1(C)c1ccccc1
• InChI: InChI=1S/C56H41N5/c1-4-46-37(2)56(3,45-30-15-8-16-31-45)48-33-19-32-47(51(46)48)55-60-53(40-24-13-7-14-25-40)59-54(61-55)44-29-18-27-42(35-44)41-26-17-28-43(34-41)50-36-49(38-20-9-5-10-21-38)57-52(58-50)39-22-11-6-12-23-39/h4-36H,2H2,1,3H3/b46-4+
• InChIKey: MGPZFARVBVHJEU-YVXWIPQUSA-N
• XLogP: 13.61
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine (CID 154613613) is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine is C=C1/C(=C\C)c2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)n3)cccc2C1(C)c1ccccc1.

What is the InChIKey of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is MGPZFARVBVHJEU-YVXWIPQUSA-N. The full InChI is InChI=1S/C56H41N5/c1-4-46-37(2)56(3,45-30-15-8-16-31-45)48-33-19-32-47(51(46)48)55-60-53(40-24-13-7-14-25-40)59-54(61-55)44-29-18-27-42(35-44)41-26-17-28-43(34-41)50-36-49(38-20-9-5-10-21-38)57-52(58-50)39-22-11-6-12-23-39/h4-36H,2H2,1,3H3/b46-4+.

What are the key properties of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine?

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 783.98 g/mol, XLogP of 13.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 154613613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).