5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

C50H34F2N4O2S — CID 146248579

About 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146248579) has the molecular formula C50H34F2N4O2S and a molecular weight of 792.91 g/mol. Its IUPAC name is 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146248579
• Molecular Formula: C50H34F2N4O2S
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.24
• IUPAC Name: 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3c(F)cc(-c4ccc5c6ccccc6n(-c6cccc(F)c6)c5c4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C50H34F2N4O2S/c1-57-40-23-14-33(15-24-40)31-10-19-37(20-11-31)55(38-21-12-32(13-22-38)34-16-25-41(58-2)26-17-34)50-45(52)30-44(48-49(50)54-59-53-48)35-18-27-43-42-8-3-4-9-46(42)56(47(43)28-35)39-7-5-6-36(51)29-39/h3-30H,1-2H3
• InChIKey: ZLWJVFRTKCAETG-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146248579) is 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3c(F)cc(-c4ccc5c6ccccc6n(-c6cccc(F)c6)c5c4)c4nsnc34)cc2)cc1.

What is the InChIKey of 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The InChIKey is ZLWJVFRTKCAETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F2N4O2S/c1-57-40-23-14-33(15-24-40)31-10-19-37(20-11-31)55(38-21-12-32(13-22-38)34-16-25-41(58-2)26-17-34)50-45(52)30-44(48-49(50)54-59-53-48)35-18-27-43-42-8-3-4-9-46(42)56(47(43)28-35)39-7-5-6-36(51)29-39/h3-30H,1-2H3.

What are the key properties of 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 792.91 g/mol, XLogP of 13.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[9-(3-fluorophenyl)carbazol-2-yl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146248579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).