8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

C41H24N6OS — CID 163394931

About 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (PubChem CID 163394931) has the molecular formula C41H24N6OS and a molecular weight of 648.75 g/mol. Its IUPAC name is 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

Molecular Properties

• Compound Name: 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
• PubChem CID: 163394931
• Molecular Formula: C41H24N6OS
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.17
• IUPAC Name: 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
• SMILES: O=c1c2ccccc2nc2sc3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3n12
• InChI: InChI=1S/C41H24N6OS/c48-39-30-16-7-9-17-32(30)42-41-47(39)35-22-20-28(24-36(35)49-41)27-19-21-34-31(23-27)29-15-8-10-18-33(29)46(34)40-44-37(25-11-3-1-4-12-25)43-38(45-40)26-13-5-2-6-14-26/h1-24H
• InChIKey: DDUDRUNTFNMIII-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 77.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

The IUPAC name of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (CID 163394931) is 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

What is the SMILES notation for 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

The canonical SMILES for 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is O=c1c2ccccc2nc2sc3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3n12.

What is the InChIKey of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

The InChIKey is DDUDRUNTFNMIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6OS/c48-39-30-16-7-9-17-32(30)42-41-47(39)35-22-20-28(24-36(35)49-41)27-19-21-34-31(23-27)29-15-8-10-18-33(29)46(34)40-44-37(25-11-3-1-4-12-25)43-38(45-40)26-13-5-2-6-14-26/h1-24H.

What are the key properties of 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one has a molecular weight of 648.75 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is sourced from PubChem (CID 163394931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).