3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole

C57H34N4OS — CID 130265722

About 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole

3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 130265722) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 130265722
• Molecular Formula: C57H34N4OS
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6c7c8oc9ccccc9c8ccc7n(-c7ccccc7)c6c5)c4)cc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H34N4OS/c1-4-15-35(16-5-1)55-58-56(36-17-6-2-7-18-36)60-57(59-55)47-33-40(32-46-43-24-11-13-26-51(43)63-54(46)47)38-20-14-19-37(31-38)39-27-28-45-49(34-39)61(41-21-8-3-9-22-41)48-30-29-44-42-23-10-12-25-50(42)62-53(44)52(45)48/h1-34H
• InChIKey: PMTDXRVAQBYERI-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole (CID 130265722) is 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6c7c8oc9ccccc9c8ccc7n(-c7ccccc7)c6c5)c4)cc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?

The InChIKey is PMTDXRVAQBYERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-4-15-35(16-5-1)55-58-56(36-17-6-2-7-18-36)60-57(59-55)47-33-40(32-46-43-24-11-13-26-51(43)63-54(46)47)38-20-14-19-37(31-38)39-27-28-45-49(34-39)61(41-21-8-3-9-22-41)48-30-29-44-42-23-10-12-25-50(42)62-53(44)52(45)48/h1-34H.

What are the key properties of 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?

3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 822.99 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 130265722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).