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

C51H36N4S2 — CID 166962305

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

9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole (PubChem CID 166962305) has the molecular formula C51H36N4S2 and a molecular weight of 769.01 g/mol. Its IUPAC name is 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
• PubChem CID: 166962305
• Molecular Formula: C51H36N4S2
• Molecular Weight: 769.01 g/mol
• Exact Mass: 768.24
• IUPAC Name: 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
• SMILES: C1=CCC(C2=NC(c3cccc4c3sc3c(-c5cccc6sc7cc(-n8c9ccccc9c9ccccc98)ccc7c56)cccc34)NC(c3ccccc3)N2)C=C1
• InChI: InChI=1S/C51H36N4S2/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)41-24-12-23-39-38-22-11-21-37(47(38)57-48(39)41)36-20-13-27-44-46(36)40-29-28-33(30-45(40)56-44)55-42-25-9-7-18-34(42)35-19-8-10-26-43(35)55/h1-16,18-30,32,49,51,53H,17H2,(H,52,54)
• InChIKey: JPOCJAOLTDVUAF-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.01
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole (CID 166962305) is 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole.

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

The canonical SMILES for 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole is C1=CCC(C2=NC(c3cccc4c3sc3c(-c5cccc6sc7cc(-n8c9ccccc9c9ccccc98)ccc7c56)cccc34)NC(c3ccccc3)N2)C=C1.

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

The InChIKey is JPOCJAOLTDVUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4S2/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)41-24-12-23-39-38-22-11-21-37(47(38)57-48(39)41)36-20-13-27-44-46(36)40-29-28-33(30-45(40)56-44)55-42-25-9-7-18-34(42)35-19-8-10-26-43(35)55/h1-16,18-30,32,49,51,53H,17H2,(H,52,54).

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

9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole has a molecular weight of 769.01 g/mol, XLogP of 13.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-[6-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole is sourced from PubChem (CID 166962305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).