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

C43H25F2N5S — CID 146251123

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

4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile (PubChem CID 146251123) has the molecular formula C43H25F2N5S and a molecular weight of 681.77 g/mol. Its IUPAC name is 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile
• PubChem CID: 146251123
• Molecular Formula: C43H25F2N5S
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.18
• IUPAC Name: 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C43H25F2N5S/c44-31-14-21-39-37(24-31)38-25-32(45)15-22-40(38)50(39)35-18-12-30(13-19-35)36-20-23-41(43-42(36)47-51-48-43)49(33-4-2-1-3-5-33)34-16-10-29(11-17-34)28-8-6-27(26-46)7-9-28/h1-25H
• InChIKey: WVDBDAANIJRTEP-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 57.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile (CID 146251123) is 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)c4nsnc34)cc2)cc1.

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

The InChIKey is WVDBDAANIJRTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25F2N5S/c44-31-14-21-39-37(24-31)38-25-32(45)15-22-40(38)50(39)35-18-12-30(13-19-35)36-20-23-41(43-42(36)47-51-48-43)49(33-4-2-1-3-5-33)34-16-10-29(11-17-34)28-8-6-27(26-46)7-9-28/h1-25H.

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

4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile has a molecular weight of 681.77 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]benzonitrile is sourced from PubChem (CID 146251123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).