9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole

C51H34N4S — CID 170137249

About 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole

9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole (PubChem CID 170137249) has the molecular formula C51H34N4S and a molecular weight of 734.93 g/mol. Its IUPAC name is 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
• PubChem CID: 170137249
• Molecular Formula: C51H34N4S
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.25
• IUPAC Name: 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
• SMILES: C1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3-n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)n2)C=C1
• InChI: InChI=1S/C51H34N4S/c1-3-14-33(15-4-1)34-26-28-36(29-27-34)50-52-49(35-16-5-2-6-17-35)53-51(54-50)42-20-8-11-24-45(42)55-44-23-10-7-18-39(44)43-32-37(30-31-46(43)55)38-21-13-22-41-40-19-9-12-25-47(40)56-48(38)41/h1-16,18-32,35H,17H2
• InChIKey: UFYRJGLRMGTGND-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole?

The IUPAC name of 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole (CID 170137249) is 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole.

What is the SMILES notation for 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole?

The canonical SMILES for 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole is C1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3-n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)n2)C=C1.

What is the InChIKey of 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole?

The InChIKey is UFYRJGLRMGTGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4S/c1-3-14-33(15-4-1)34-26-28-36(29-27-34)50-52-49(35-16-5-2-6-17-35)53-51(54-50)42-20-8-11-24-45(42)55-44-23-10-7-18-39(44)43-32-37(30-31-46(43)55)38-21-13-22-41-40-19-9-12-25-47(40)56-48(38)41/h1-16,18-32,35H,17H2.

What are the key properties of 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole?

9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole has a molecular weight of 734.93 g/mol, XLogP of 13.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole is sourced from PubChem (CID 170137249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).