9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole

C51H33N4OS- — CID 163570136

About 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole

9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole (PubChem CID 163570136) has the molecular formula C51H33N4OS- and a molecular weight of 749.92 g/mol. Its IUPAC name is 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole
• PubChem CID: 163570136
• Molecular Formula: C51H33N4OS-
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.24
• IUPAC Name: 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole
• SMILES: c1ccc(C2=NC(c3ccccc3)[N-]C(c3ccc4c(c3)sc3cccc(-c5ccc6c(c5)oc5cccc(-n7c8ccccc8c8ccccc87)c56)c34)N2)cc1
• InChI: InChI=1S/C51H33N4OS/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)34-26-28-39-46(30-34)57-45-24-11-19-35(47(39)45)33-25-27-38-44(29-33)56-43-23-12-22-42(48(38)43)55-40-20-9-7-17-36(40)37-18-8-10-21-41(37)55/h1-30,49,51H,(H,52,54)/q-1
• InChIKey: FYPWHSQRELUROV-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 56.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole?

The IUPAC name of 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole (CID 163570136) is 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole.

What is the SMILES notation for 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole?

The canonical SMILES for 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole is c1ccc(C2=NC(c3ccccc3)[N-]C(c3ccc4c(c3)sc3cccc(-c5ccc6c(c5)oc5cccc(-n7c8ccccc8c8ccccc87)c56)c34)N2)cc1.

What is the InChIKey of 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole?

The InChIKey is FYPWHSQRELUROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N4OS/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)34-26-28-39-46(30-34)57-45-24-11-19-35(47(39)45)33-25-27-38-44(29-33)56-43-23-12-22-42(48(38)43)55-40-20-9-7-17-36(40)37-18-8-10-21-41(37)55/h1-30,49,51H,(H,52,54)/q-1.

What are the key properties of 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole?

9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole has a molecular weight of 749.92 g/mol, XLogP of 13.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[7-(4,6-diphenyl-1,5-diaza-3-azanidacyclohex-5-en-2-yl)dibenzothiophen-1-yl]dibenzofuran-1-yl]carbazole is sourced from PubChem (CID 163570136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).