5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole

C81H54N4 — CID 129265295

About 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole

5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole (PubChem CID 129265295) has the molecular formula C81H54N4 and a molecular weight of 1083.35 g/mol. Its IUPAC name is 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole
• PubChem CID: 129265295
• Molecular Formula: C81H54N4
• Molecular Weight: 1083.35 g/mol
• Exact Mass: 1082.43
• IUPAC Name: 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4nc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc7c6c6cc(-c8ccccc8)ccc6n7-c6ccccc6)c5)n4)c3)c2)cc1
• InChI: InChI=1S/C81H54N4/c1-7-23-55(24-8-1)62-43-44-76-75(54-62)78-74(41-22-42-77(78)85(76)73-39-17-6-18-40-73)63-35-21-38-66(47-63)81-83-79(64-36-19-33-60(45-64)71-50-67(56-25-9-2-10-26-56)48-68(51-71)57-27-11-3-12-28-57)82-80(84-81)65-37-20-34-61(46-65)72-52-69(58-29-13-4-14-30-58)49-70(53-72)59-31-15-5-16-32-59/h1-54H
• InChIKey: CAFNOYRJXJICHF-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.35
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole?

The IUPAC name of 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole (CID 129265295) is 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole.

What is the SMILES notation for 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole?

The canonical SMILES for 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4nc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc7c6c6cc(-c8ccccc8)ccc6n7-c6ccccc6)c5)n4)c3)c2)cc1.

What is the InChIKey of 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole?

The InChIKey is CAFNOYRJXJICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54N4/c1-7-23-55(24-8-1)62-43-44-76-75(54-62)78-74(41-22-42-77(78)85(76)73-39-17-6-18-40-73)63-35-21-38-66(47-63)81-83-79(64-36-19-33-60(45-64)71-50-67(56-25-9-2-10-26-56)48-68(51-71)57-27-11-3-12-28-57)82-80(84-81)65-37-20-34-61(46-65)72-52-69(58-29-13-4-14-30-58)49-70(53-72)59-31-15-5-16-32-59/h1-54H.

What are the key properties of 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole?

5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole has a molecular weight of 1083.35 g/mol, XLogP of 21.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole is sourced from PubChem (CID 129265295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).