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

C52H32N4OS — CID 163668933

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

2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163668933) has the molecular formula C52H32N4OS and a molecular weight of 760.92 g/mol. Its IUPAC name is 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 163668933
• Molecular Formula: C52H32N4OS
• Molecular Weight: 760.92 g/mol
• Exact Mass: 760.23
• IUPAC Name: 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C1=C(c2nc(-c3ccccc3)c3oc4ccccc4c3n2)c2c(n(-c3ccccc3)c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc23)CC1
• InChI: InChI=1S/C52H32N4OS/c1-3-14-31(15-4-1)47-50-48(38-20-8-11-24-44(38)57-50)54-52(53-47)39-21-13-23-43-46(39)40-30-33(26-29-42(40)55(43)32-16-5-2-6-17-32)56-41-22-10-7-18-34(41)36-27-28-37-35-19-9-12-25-45(35)58-51(37)49(36)56/h1-12,14-22,24-30H,13,23H2
• InChIKey: JAVDEBYOAKJMGH-UHFFFAOYSA-N
• XLogP: 13.83
• 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	760.92
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 163668933) is 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is C1=C(c2nc(-c3ccccc3)c3oc4ccccc4c3n2)c2c(n(-c3ccccc3)c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc23)CC1.

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

The InChIKey is JAVDEBYOAKJMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4OS/c1-3-14-31(15-4-1)47-50-48(38-20-8-11-24-44(38)57-50)54-52(53-47)39-21-13-23-43-46(39)40-30-33(26-29-42(40)55(43)32-16-5-2-6-17-32)56-41-22-10-7-18-34(41)36-27-28-37-35-19-9-12-25-45(35)58-51(37)49(36)56/h1-12,14-22,24-30H,13,23H2.

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

2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 760.92 g/mol, XLogP of 13.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-([1]benzothiolo[2,3-a]carbazol-12-yl)-9-phenyl-1,2-dihydrocarbazol-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163668933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).