9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole

C51H36N4OS — CID 166962160

About 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole

9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole (PubChem CID 166962160) has the molecular formula C51H36N4OS and a molecular weight of 752.94 g/mol. Its IUPAC name is 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole
• PubChem CID: 166962160
• Molecular Formula: C51H36N4OS
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.26
• IUPAC Name: 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole
• SMILES: C1=CCCC(C2=NC(c3ccccc3)NC(c3cccc4oc5ccc(-c6ccc7sc8cccc(-n9c%10ccccc%10c%10ccccc%109)c8c7c6)cc5c34)N2)=C1
• InChI: InChI=1S/C51H36N4OS/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)37-19-11-23-44-47(37)38-29-33(25-27-43(38)56-44)34-26-28-45-39(30-34)48-42(22-12-24-46(48)57-45)55-40-20-9-7-17-35(40)36-18-8-10-21-41(36)55/h1-5,7-15,17-30,49,51,53H,6,16H2,(H,52,54)
• InChIKey: CTJWFLLAABLDRY-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 54.49 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	752.94
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole?

The IUPAC name of 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole (CID 166962160) is 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole.

What is the SMILES notation for 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole?

The canonical SMILES for 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole is C1=CCCC(C2=NC(c3ccccc3)NC(c3cccc4oc5ccc(-c6ccc7sc8cccc(-n9c%10ccccc%10c%10ccccc%109)c8c7c6)cc5c34)N2)=C1.

What is the InChIKey of 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole?

The InChIKey is CTJWFLLAABLDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4OS/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)37-19-11-23-44-47(37)38-29-33(25-27-43(38)56-44)34-26-28-45-39(30-34)48-42(22-12-24-46(48)57-45)55-40-20-9-7-17-35(40)36-18-8-10-21-41(36)55/h1-5,7-15,17-30,49,51,53H,6,16H2,(H,52,54).

What are the key properties of 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole?

9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole has a molecular weight of 752.94 g/mol, XLogP of 13.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole is sourced from PubChem (CID 166962160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).