12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole

C48H28N2OS — CID 134223760

About 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole

12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 134223760) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 134223760
• Molecular Formula: C48H28N2OS
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.19
• IUPAC Name: 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-n2c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7oc6c4n5-c4ccccc4)ccc3c3cc4c(cc32)sc2ccccc24)cc1
• InChI: InChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-42-26-30(19-21-33(42)39-27-40-35-16-8-10-18-45(35)52-46(40)28-43(39)49)29-20-24-41-38(25-29)36-22-23-37-34-15-7-9-17-44(34)51-48(37)47(36)50(41)32-13-5-2-6-14-32/h1-28H
• InChIKey: KQNMUWLSCFSNMG-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 23.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole (CID 134223760) is 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-n2c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7oc6c4n5-c4ccccc4)ccc3c3cc4c(cc32)sc2ccccc24)cc1.

What is the InChIKey of 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole?

The InChIKey is KQNMUWLSCFSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-42-26-30(19-21-33(42)39-27-40-35-16-8-10-18-45(35)52-46(40)28-43(39)49)29-20-24-41-38(25-29)36-22-23-37-34-15-7-9-17-44(34)51-48(37)47(36)50(41)32-13-5-2-6-14-32/h1-28H.

What are the key properties of 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole?

12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 680.83 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-3-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-9-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134223760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).