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

C44H30F2N4O2S — CID 146251069

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

7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251069) has the molecular formula C44H30F2N4O2S and a molecular weight of 716.81 g/mol. Its IUPAC name is 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146251069
• Molecular Formula: C44H30F2N4O2S
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.21
• IUPAC Name: 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C44H30F2N4O2S/c1-51-35-17-7-28(8-18-35)27-3-11-32(12-4-27)49(33-15-19-36(52-2)20-16-33)42-24-21-37(43-44(42)48-53-47-43)29-5-13-34(14-6-29)50-40-22-9-30(45)25-38(40)39-26-31(46)10-23-41(39)50/h3-26H,1-2H3
• InChIKey: JLTJYWVUVNVSIM-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146251069) is 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)c4nsnc34)cc2)cc1.

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

The InChIKey is JLTJYWVUVNVSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F2N4O2S/c1-51-35-17-7-28(8-18-35)27-3-11-32(12-4-27)49(33-15-19-36(52-2)20-16-33)42-24-21-37(43-44(42)48-53-47-43)29-5-13-34(14-6-29)50-40-22-9-30(45)25-38(40)39-26-31(46)10-23-41(39)50/h3-26H,1-2H3.

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

7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 716.81 g/mol, XLogP of 11.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-methoxyphenyl)-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).