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

C44H32N6 — CID 20652059

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

2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 20652059) has the molecular formula C44H32N6 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 20652059
• Molecular Formula: C44H32N6
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.27
• IUPAC Name: 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1cccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C44H32N6/c1-29-11-9-17-37(27-29)43-48-42(49-44(50-43)38-18-10-12-30(2)28-38)36-25-21-32(22-26-36)31-19-23-35(24-20-31)41-46-39(33-13-5-3-6-14-33)45-40(47-41)34-15-7-4-8-16-34/h3-28H,1-2H3
• InChIKey: BYBODJVHSPNXCE-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 20652059) is 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Cc1cccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)nc(-c3cccc(C)c3)n2)c1.

What is the InChIKey of 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is BYBODJVHSPNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6/c1-29-11-9-17-37(27-29)43-48-42(49-44(50-43)38-18-10-12-30(2)28-38)36-25-21-32(22-26-36)31-19-23-35(24-20-31)41-46-39(33-13-5-3-6-14-33)45-40(47-41)34-15-7-4-8-16-34/h3-28H,1-2H3.

What are the key properties of 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 644.78 g/mol, XLogP of 10.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 20652059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).