2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C51H31N4OS- — CID 163644785

About 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 163644785) has the molecular formula C51H31N4OS- and a molecular weight of 747.90 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 163644785
• Molecular Formula: C51H31N4OS-
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.22
• IUPAC Name: 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5ccc6sc7ccc(-c8cccc9c8oc8ccccc89)cc7c6c54)cc3)=NC(c3ccccc3)[N-]2)cc1
• InChI: InChI=1S/C51H31N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)33-22-25-35(26-23-33)55-42-20-9-7-16-37(42)39-27-29-45-46(47(39)55)41-30-34(24-28-44(41)57-45)36-18-11-19-40-38-17-8-10-21-43(38)56-48(36)40/h1-30,49H/q-1
• InChIKey: IHIBPBSCYRUSJP-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 56.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 163644785) is 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5ccc6sc7ccc(-c8cccc9c8oc8ccccc89)cc7c6c54)cc3)=NC(c3ccccc3)[N-]2)cc1.

What is the InChIKey of 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is IHIBPBSCYRUSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)33-22-25-35(26-23-33)55-42-20-9-7-16-37(42)39-27-29-45-46(47(39)55)41-30-34(24-28-44(41)57-45)36-18-11-19-40-38-17-8-10-21-43(38)56-48(36)40/h1-30,49H/q-1.

What are the key properties of 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?

2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 747.90 g/mol, XLogP of 14.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-dien-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 163644785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).