bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid

C60H50N2O10 — CID 139185869

About bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid

bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid (PubChem CID 139185869) has the molecular formula C60H50N2O10 and a molecular weight of 959.06 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid
• PubChem CID: 139185869
• Molecular Formula: C60H50N2O10
• Molecular Weight: 959.06 g/mol
• Exact Mass: 958.35
• IUPAC Name: bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid
• SMILES: CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2ccc(C(=C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H36O8.2C3H7NO/c55-51(56)45-25-9-37(10-26-45)33-1-17-41(18-2-33)49(42-19-3-34(4-20-42)38-11-27-46(28-12-38)52(57)58)50(43-21-5-35(6-22-43)39-13-29-47(30-14-39)53(59)60)44-23-7-36(8-24-44)40-15-31-48(32-16-40)54(61)62;2*1-4(2)3-5/h1-32H,(H,55,56)(H,57,58)(H,59,60)(H,61,62);2*3H,1-2H3
• InChIKey: QPKNNEQVJITWPY-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 189.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.06
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid?

The IUPAC name of bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid (CID 139185869) is bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid.

What is the SMILES notation for bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid?

The canonical SMILES for bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid is CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(-c2ccc(C(=C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.

What is the InChIKey of bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid?

The InChIKey is QPKNNEQVJITWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36O8.2C3H7NO/c55-51(56)45-25-9-37(10-26-45)33-1-17-41(18-2-33)49(42-19-3-34(4-20-42)38-11-27-46(28-12-38)52(57)58)50(43-21-5-35(6-22-43)39-13-29-47(30-14-39)53(59)60)44-23-7-36(8-24-44)40-15-31-48(32-16-40)54(61)62;2*1-4(2)3-5/h1-32H,(H,55,56)(H,57,58)(H,59,60)(H,61,62);2*3H,1-2H3.

What are the key properties of bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid?

bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid has a molecular weight of 959.06 g/mol, XLogP of 11.56, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid is sourced from PubChem (CID 139185869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).