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

C78H49N13 — CID 137414597

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

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 137414597) has the molecular formula C78H49N13 and a molecular weight of 1168.34 g/mol. Its IUPAC name is 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• PubChem CID: 137414597
• Molecular Formula: C78H49N13
• Molecular Weight: 1168.34 g/mol
• Exact Mass: 1167.42
• IUPAC Name: 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1
• InChI: InChI=1S/C78H49N13/c1-9-25-50(26-10-1)67-79-68(51-27-11-2-12-28-51)84-75(83-67)58-41-44-64-61(47-58)62-48-59(76-85-69(52-29-13-3-14-30-52)80-70(86-76)53-31-15-4-16-32-53)42-45-65(62)91(64)66-46-43-60(77-87-71(54-33-17-5-18-34-54)81-72(88-77)55-35-19-6-20-36-55)49-63(66)78-89-73(56-37-21-7-22-38-56)82-74(90-78)57-39-23-8-24-40-57/h1-49H
• InChIKey: QCMHPKNSEILWAS-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 159.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.34
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (CID 137414597) is 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

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

The canonical SMILES for 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1.

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

The InChIKey is QCMHPKNSEILWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H49N13/c1-9-25-50(26-10-1)67-79-68(51-27-11-2-12-28-51)84-75(83-67)58-41-44-64-61(47-58)62-48-59(76-85-69(52-29-13-3-14-30-52)80-70(86-76)53-31-15-4-16-32-53)42-45-65(62)91(64)66-46-43-60(77-87-71(54-33-17-5-18-34-54)81-72(88-77)55-35-19-6-20-36-55)49-63(66)78-89-73(56-37-21-7-22-38-56)82-74(90-78)57-39-23-8-24-40-57/h1-49H.

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

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 1168.34 g/mol, XLogP of 17.53, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 137414597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).