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

C87H58N4 — CID 167403537

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

9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole (PubChem CID 167403537) has the molecular formula C87H58N4 and a molecular weight of 1159.45 g/mol. Its IUPAC name is 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 167403537
• Molecular Formula: C87H58N4
• Molecular Weight: 1159.45 g/mol
• Exact Mass: 1158.47
• IUPAC Name: 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6ccccc6)cc5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c(-c5ccc(-c6ccccc6)cc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C87H58N4/c1-8-22-59(23-9-1)66-36-42-69(43-37-66)78-57-77(87-89-85(71-46-40-68(41-47-71)61-26-12-3-13-27-61)88-86(90-87)76-53-74(64-32-18-6-19-33-64)52-75(54-76)65-34-20-7-21-35-65)58-79(70-44-38-67(39-45-70)60-24-10-2-11-25-60)84(78)91-82-50-48-72(62-28-14-4-15-29-62)55-80(82)81-56-73(49-51-83(81)91)63-30-16-5-17-31-63/h1-58H
• InChIKey: HGSWNGUIKVKIDP-UHFFFAOYSA-N
• XLogP: 22.97
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.45
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole (CID 167403537) is 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6ccccc6)cc5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c(-c5ccc(-c6ccccc6)cc5)c4)n3)cc2)cc1.

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

The InChIKey is HGSWNGUIKVKIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H58N4/c1-8-22-59(23-9-1)66-36-42-69(43-37-66)78-57-77(87-89-85(71-46-40-68(41-47-71)61-26-12-3-13-27-61)88-86(90-87)76-53-74(64-32-18-6-19-33-64)52-75(54-76)65-34-20-7-21-35-65)58-79(70-44-38-67(39-45-70)60-24-10-2-11-25-60)84(78)91-82-50-48-72(62-28-14-4-15-29-62)55-80(82)81-56-73(49-51-83(81)91)63-30-16-5-17-31-63/h1-58H.

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

9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 1159.45 g/mol, XLogP of 22.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 167403537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).