4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid

C49H31N7O4 — CID 72607118

IUPAC4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=CC1=C(N(c2ccccc2)c2ccccc2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C49H31N7O4/c1-55-44(32-54)46(34-20-26-38(27-21-34)49(59)60)40(29-51)13-9-11-36-23-22-35(47(36)56(42-14-4-2-5-15-42)43-16-6-3-7-17-43)10-8-12-39(28-50)45(41(30-52)31-53)33-18-24-37(25-19-33)48(57)58/h2-21,24-27,41H,22-23H2,(H,57,58)(H,59,60)
InChIKeyBHJUYRSTLDNUMW-UHFFFAOYSA-N
MW781.83 g/mol
LogP10.25
Rot. Bonds13

About 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid

4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid (PubChem CID 72607118) has the molecular formula C49H31N7O4 and a molecular weight of 781.83 g/mol. Its IUPAC name is 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
PubChem CID72607118
Molecular FormulaC49H31N7O4
Molecular Weight781.83 g/mol
Exact Mass781.24
IUPAC Name4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=CC1=C(N(c2ccccc2)c2ccccc2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C49H31N7O4/c1-55-44(32-54)46(34-20-26-38(27-21-34)49(59)60)40(29-51)13-9-11-36-23-22-35(47(36)56(42-14-4-2-5-15-42)43-16-6-3-7-17-43)10-8-12-39(28-50)45(41(30-52)31-53)33-18-24-37(25-19-33)48(57)58/h2-21,24-27,41H,22-23H2,(H,57,58)(H,59,60)
InChIKeyBHJUYRSTLDNUMW-UHFFFAOYSA-N
XLogP10.25
TPSA201.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.83
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The IUPAC name of 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid (CID 72607118) is 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid is [C-]#[N+]C(C#N)=C(C(C#N)=CC=CC1=C(N(c2ccccc2)c2ccccc2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The InChIKey is BHJUYRSTLDNUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7O4/c1-55-44(32-54)46(34-20-26-38(27-21-34)49(59)60)40(29-51)13-9-11-36-23-22-35(47(36)56(42-14-4-2-5-15-42)43-16-6-3-7-17-43)10-8-12-39(28-50)45(41(30-52)31-53)33-18-24-37(25-19-33)48(57)58/h2-21,24-27,41H,22-23H2,(H,57,58)(H,59,60).
What are the key properties of 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid has a molecular weight of 781.83 g/mol, XLogP of 10.25, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid is sourced from PubChem (CID 72607118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).