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

C50H34F2N4O2S — CID 146251073

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

7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251073) has the molecular formula C50H34F2N4O2S and a molecular weight of 792.91 g/mol. Its IUPAC name is 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146251073
• Molecular Formula: C50H34F2N4O2S
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.24
• IUPAC Name: 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)cc3)c3ccc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C50H34F2N4O2S/c1-57-41-21-9-33(10-22-41)31-3-15-38(16-4-31)55(39-17-5-32(6-18-39)34-11-23-42(58-2)24-12-34)48-28-25-43(49-50(48)54-59-53-49)35-7-19-40(20-8-35)56-46-26-13-36(51)29-44(46)45-30-37(52)14-27-47(45)56/h3-30H,1-2H3
• InChIKey: UUISAHKYFWALLR-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 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146251073) is 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[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,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is COc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC)cc4)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,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine?

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

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

7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-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 7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).