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

C50H32F2N4O2S — CID 155136081

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

4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde (PubChem CID 155136081) has the molecular formula C50H32F2N4O2S and a molecular weight of 790.90 g/mol. Its IUPAC name is 4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde
• PubChem CID: 155136081
• Molecular Formula: C50H32F2N4O2S
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.22
• IUPAC Name: 4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde
• SMILES: COc1ccc(-c2ccc(N(c3ccc(-c4ccc(C=O)cc4)cc3)c3ccc(-c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C50H32F2N4O2S/c1-58-42-22-12-35(13-23-42)34-8-18-40(19-9-34)55(39-16-6-33(7-17-39)32-4-2-31(30-57)3-5-32)48-27-24-43(49-50(48)54-59-53-49)36-10-20-41(21-11-36)56-46-25-14-37(51)28-44(46)45-29-38(52)15-26-47(45)56/h2-30H,1H3
• InChIKey: YSGLIBXUXASQNY-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde?

The IUPAC name of 4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde (CID 155136081) is 4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde.

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

The canonical SMILES for 4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde is COc1ccc(-c2ccc(N(c3ccc(-c4ccc(C=O)cc4)cc3)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]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde?

The InChIKey is YSGLIBXUXASQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N4O2S/c1-58-42-22-12-35(13-23-42)34-8-18-40(19-9-34)55(39-16-6-33(7-17-39)32-4-2-31(30-57)3-5-32)48-27-24-43(49-50(48)54-59-53-49)36-10-20-41(21-11-36)56-46-25-14-37(51)28-44(46)45-29-38(52)15-26-47(45)56/h2-30H,1H3.

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

4-[4-[N-[7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-yl]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde has a molecular weight of 790.90 g/mol, XLogP of 13.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4-(4-methoxyphenyl)anilino]phenyl]benzaldehyde is sourced from PubChem (CID 155136081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).