11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one

C46H26N4O2S — CID 122677290

About 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one

11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one (PubChem CID 122677290) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one.

Molecular Properties

• Compound Name: 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one
• PubChem CID: 122677290
• Molecular Formula: C46H26N4O2S
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.18
• IUPAC Name: 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one
• SMILES: O=c1oc2c(ccc3c4ccccc4n(-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)c32)c2ccccc12
• InChI: InChI=1S/C46H26N4O2S/c51-46-35-17-8-7-15-31(35)34-22-21-33-32-16-9-10-18-38(32)50(41(33)42(34)52-46)30-20-24-40-37(26-30)36-25-29(19-23-39(36)53-40)45-48-43(27-11-3-1-4-12-27)47-44(49-45)28-13-5-2-6-14-28/h1-26H
• InChIKey: MWRVUNPABNYVRU-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one?

The IUPAC name of 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one (CID 122677290) is 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one.

What is the SMILES notation for 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one?

The canonical SMILES for 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one is O=c1oc2c(ccc3c4ccccc4n(-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)c32)c2ccccc12.

What is the InChIKey of 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one?

The InChIKey is MWRVUNPABNYVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c51-46-35-17-8-7-15-31(35)34-22-21-33-32-16-9-10-18-38(32)50(41(33)42(34)52-46)30-20-24-40-37(26-30)36-25-29(19-23-39(36)53-40)45-48-43(27-11-3-1-4-12-27)47-44(49-45)28-13-5-2-6-14-28/h1-26H.

What are the key properties of 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one?

11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one has a molecular weight of 698.81 g/mol, XLogP of 11.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]isochromeno[3,4-a]carbazol-13-one is sourced from PubChem (CID 122677290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).