12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

C50H28N6OS — CID 153311920

About 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 153311920) has the molecular formula C50H28N6OS and a molecular weight of 760.88 g/mol. Its IUPAC name is 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 153311920
• Molecular Formula: C50H28N6OS
• Molecular Weight: 760.88 g/mol
• Exact Mass: 760.20
• IUPAC Name: 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cncc4c3sc3ccccc34)nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1
• InChI: InChI=1S/C50H28N6OS/c1-2-12-29(13-3-1)48-52-49(54-50(53-48)56-40-19-9-4-14-31(40)35-23-24-36-33-16-6-10-20-43(33)57-46(36)45(35)56)30-22-25-41-37(26-30)32-15-5-8-18-39(32)55(41)42-28-51-27-38-34-17-7-11-21-44(34)58-47(38)42/h1-28H
• InChIKey: CAKMTGXUENBOCG-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 74.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.88
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 153311920) is 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cncc4c3sc3ccccc34)nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1.

What is the InChIKey of 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is CAKMTGXUENBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6OS/c1-2-12-29(13-3-1)48-52-49(54-50(53-48)56-40-19-9-4-14-31(40)35-23-24-36-33-16-6-10-20-43(33)57-46(36)45(35)56)30-22-25-41-37(26-30)32-15-5-8-18-39(32)55(41)42-28-51-27-38-34-17-7-11-21-44(34)58-47(38)42/h1-28H.

What are the key properties of 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?

12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 760.88 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[9-([1]benzothiolo[3,2-c]pyridin-4-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 153311920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).