2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine

C50H33N5 — CID 129264971

About 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine

2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine (PubChem CID 129264971) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine
• PubChem CID: 129264971
• Molecular Formula: C50H33N5
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.27
• IUPAC Name: 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ncc6c(n5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)c3)n2)cc1
• InChI: InChI=1S/C50H33N5/c1-5-16-35(17-6-1)47-53-48(36-18-7-2-8-19-36)55-49(54-47)39-21-15-20-38(32-39)34-28-30-37(31-29-34)46-51-33-43-42-26-13-14-27-44(42)50(45(43)52-46,40-22-9-3-10-23-40)41-24-11-4-12-25-41/h1-33H
• InChIKey: GSMHBFIJTUXEQK-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine?

The IUPAC name of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine (CID 129264971) is 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine.

What is the SMILES notation for 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine?

The canonical SMILES for 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ncc6c(n5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)c3)n2)cc1.

What is the InChIKey of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine?

The InChIKey is GSMHBFIJTUXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-5-16-35(17-6-1)47-53-48(36-18-7-2-8-19-36)55-49(54-47)39-21-15-20-38(32-39)34-28-30-37(31-29-34)46-51-33-43-42-26-13-14-27-44(42)50(45(43)52-46,40-22-9-3-10-23-40)41-24-11-4-12-25-41/h1-33H.

What are the key properties of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine?

2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine has a molecular weight of 703.85 g/mol, XLogP of 11.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-diphenylindeno[2,1-d]pyrimidine is sourced from PubChem (CID 129264971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).