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

C39H41N9 — CID 176842994

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

2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 176842994) has the molecular formula C39H41N9 and a molecular weight of 635.82 g/mol. Its IUPAC name is 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 176842994
• Molecular Formula: C39H41N9
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.35
• IUPAC Name: 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC(C)c1nc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(C(C)C)nc(C(C)C)n5)c4)n3)c2)nc(C(C)C)n1
• InChI: InChI=1S/C39H41N9/c1-22(2)31-40-32(23(3)4)43-36(42-31)27-16-12-18-29(20-27)38-46-35(26-14-10-9-11-15-26)47-39(48-38)30-19-13-17-28(21-30)37-44-33(24(5)6)41-34(45-37)25(7)8/h9-25H,1-8H3
• InChIKey: FKDWLIMRFASSGQ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 176842994) is 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine is CC(C)c1nc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc(C(C)C)nc(C(C)C)n5)c4)n3)c2)nc(C(C)C)n1.

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

The InChIKey is FKDWLIMRFASSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N9/c1-22(2)31-40-32(23(3)4)43-36(42-31)27-16-12-18-29(20-27)38-46-35(26-14-10-9-11-15-26)47-39(48-38)30-19-13-17-28(21-30)37-44-33(24(5)6)41-34(45-37)25(7)8/h9-25H,1-8H3.

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

2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 635.82 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[3-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176842994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).