9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole

C52H38N4S — CID 148865939

About 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole

9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole (PubChem CID 148865939) has the molecular formula C52H38N4S and a molecular weight of 750.97 g/mol. Its IUPAC name is 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole
• PubChem CID: 148865939
• Molecular Formula: C52H38N4S
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.28
• IUPAC Name: 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole
• SMILES: CC12CC=CC=C1Sc1c(-c3nc(C4=CC=CCC4)nc(-c4ccccc4)n3)cc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)cc3)cc12
• InChI: InChI=1S/C52H38N4S/c1-52-30-14-13-23-47(52)57-48-43(51-54-49(36-17-7-3-8-18-36)53-50(55-51)37-19-9-4-10-20-37)31-39(32-44(48)52)35-24-27-40(28-25-35)56-45-22-12-11-21-41(45)42-29-26-38(33-46(42)56)34-15-5-2-6-16-34/h2-9,11-19,21-29,31-33H,10,20,30H2,1H3
• InChIKey: PAFMJTABBZOBQH-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole (CID 148865939) is 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole.

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

The canonical SMILES for 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole is CC12CC=CC=C1Sc1c(-c3nc(C4=CC=CCC4)nc(-c4ccccc4)n3)cc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)cc3)cc12.

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

The InChIKey is PAFMJTABBZOBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4S/c1-52-30-14-13-23-47(52)57-48-43(51-54-49(36-17-7-3-8-18-36)53-50(55-51)37-19-9-4-10-20-37)31-39(32-44(48)52)35-24-27-40(28-25-35)56-45-22-12-11-21-41(45)42-29-26-38(33-46(42)56)34-15-5-2-6-16-34/h2-9,11-19,21-29,31-33H,10,20,30H2,1H3.

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

9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole has a molecular weight of 750.97 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9a-methyl-9H-dibenzothiophen-2-yl]phenyl]-2-phenylcarbazole is sourced from PubChem (CID 148865939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).