1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole

C69H45N5 — CID 121422470

About 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 121422470) has the molecular formula C69H45N5 and a molecular weight of 944.15 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 121422470
• Molecular Formula: C69H45N5
• Molecular Weight: 944.15 g/mol
• Exact Mass: 943.37
• IUPAC Name: 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c2n3-c2ccccc2)cc1
• InChI: InChI=1S/C69H45N5/c1-7-22-46(23-8-1)53-42-58(50-30-21-31-52(40-50)69-71-67(48-26-11-3-12-27-48)70-68(72-69)49-28-13-4-14-29-49)65-61(44-53)62-45-54(47-24-9-2-10-25-47)43-59(66(62)74(65)56-34-17-6-18-35-56)51-38-39-64-60(41-51)57-36-19-20-37-63(57)73(64)55-32-15-5-16-33-55/h1-45H
• InChIKey: FGVCQMAHYUOBSS-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.15
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole (CID 121422470) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c2n3-c2ccccc2)cc1.

What is the InChIKey of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is FGVCQMAHYUOBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N5/c1-7-22-46(23-8-1)53-42-58(50-30-21-31-52(40-50)69-71-67(48-26-11-3-12-27-48)70-68(72-69)49-28-13-4-14-29-49)65-61(44-53)62-45-54(47-24-9-2-10-25-47)43-59(66(62)74(65)56-34-17-6-18-35-56)51-38-39-64-60(41-51)57-36-19-20-37-63(57)73(64)55-32-15-5-16-33-55/h1-45H.

What are the key properties of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole?

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 944.15 g/mol, XLogP of 17.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6,9-triphenyl-8-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 121422470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).