N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine

C54H32F2N4OS — CID 146251127

About N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine

N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251127) has the molecular formula C54H32F2N4OS and a molecular weight of 822.94 g/mol. Its IUPAC name is N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146251127
• Molecular Formula: C54H32F2N4OS
• Molecular Weight: 822.94 g/mol
• Exact Mass: 822.23
• IUPAC Name: N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• SMILES: Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C54H32F2N4OS/c55-38-17-27-48-46(31-38)47-32-39(56)18-28-49(47)60(48)42-23-14-36(15-24-42)43-26-29-50(54-53(43)57-62-58-54)59(40-19-10-34(11-20-40)33-6-2-1-3-7-33)41-21-12-35(13-22-41)37-16-25-45-44-8-4-5-9-51(44)61-52(45)30-37/h1-32H
• InChIKey: HYZOYYWEBZRZQN-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 47.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.94
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (CID 146251127) is N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3nsnc23)cc1.

What is the InChIKey of N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The InChIKey is HYZOYYWEBZRZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F2N4OS/c55-38-17-27-48-46(31-38)47-32-39(56)18-28-49(47)60(48)42-23-14-36(15-24-42)43-26-29-50(54-53(43)57-62-58-54)59(40-19-10-34(11-20-40)33-6-2-1-3-7-33)41-21-12-35(13-22-41)37-16-25-45-44-8-4-5-9-51(44)61-52(45)30-37/h1-32H.

What are the key properties of N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 822.94 g/mol, XLogP of 15.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).