12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole

C52H30N4OS — CID 134530407

About 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole

12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 134530407) has the molecular formula C52H30N4OS and a molecular weight of 758.91 g/mol. Its IUPAC name is 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 134530407
• Molecular Formula: C52H30N4OS
• Molecular Weight: 758.91 g/mol
• Exact Mass: 758.21
• IUPAC Name: 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6c5oc5ccccc56)ccc43)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C52H30N4OS/c1-3-15-31(16-4-1)47-51-48(37-22-10-14-26-45(37)58-51)54-52(53-47)56-42-24-12-7-19-34(42)39-29-32(27-28-43(39)56)38-30-40-35-20-8-11-23-41(35)55(33-17-5-2-6-18-33)49(40)46-36-21-9-13-25-44(36)57-50(38)46/h1-30H
• InChIKey: XJWPYYOQKLPVTN-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.91
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole (CID 134530407) is 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole.

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

The canonical SMILES for 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6c5oc5ccccc56)ccc43)nc3c2sc2ccccc23)cc1.

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

The InChIKey is XJWPYYOQKLPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS/c1-3-15-31(16-4-1)47-51-48(37-22-10-14-26-45(37)58-51)54-52(53-47)56-42-24-12-7-19-34(42)39-29-32(27-28-43(39)56)38-30-40-35-20-8-11-23-41(35)55(33-17-5-2-6-18-33)49(40)46-36-21-9-13-25-44(36)57-50(38)46/h1-30H.

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

12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 758.91 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-6-[9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 134530407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).