7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine

C56H39FN4O2S — CID 147771530

About 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine

7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 147771530) has the molecular formula C56H39FN4O2S and a molecular weight of 851.02 g/mol. Its IUPAC name is 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 147771530
• Molecular Formula: C56H39FN4O2S
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.28
• IUPAC Name: 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(F)cc5)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C56H39FN4O2S/c1-62-47-26-14-38(15-27-47)41-18-31-52-50(34-41)51-35-42(39-16-28-48(63-2)29-17-39)19-32-53(51)61(52)46-24-12-40(13-25-46)49-30-33-54(56-55(49)58-64-59-56)60(44-6-4-3-5-7-44)45-22-10-37(11-23-45)36-8-20-43(57)21-9-36/h3-35H,1-2H3
• InChIKey: HGAIJFYNGLFFPR-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine (CID 147771530) is 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(F)cc5)cc4)c4nsnc34)cc2)cc1.

What is the InChIKey of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The InChIKey is HGAIJFYNGLFFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39FN4O2S/c1-62-47-26-14-38(15-27-47)41-18-31-52-50(34-41)51-35-42(39-16-28-48(63-2)29-17-39)19-32-53(51)61(52)46-24-12-40(13-25-46)49-30-33-54(56-55(49)58-64-59-56)60(44-6-4-3-5-7-44)45-22-10-37(11-23-45)36-8-20-43(57)21-9-36/h3-35H,1-2H3.

What are the key properties of 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine?

7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 851.02 g/mol, XLogP of 15.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 147771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).