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

C43H34N8O5 — CID 72591940

IUPAC4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]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(N2CCN(CCO)CC2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C43H34N8O5/c1-49-38(28-48)40(30-10-16-34(17-11-30)43(55)56)36(25-45)7-3-5-32-13-12-31(41(32)51-20-18-50(19-21-51)22-23-52)4-2-6-35(24-44)39(37(26-46)27-47)29-8-14-33(15-9-29)42(53)54/h2-11,14-17,37,52H,12-13,18-23H2,(H,53,54)(H,55,56)
InChIKeyGHLUWNRLFFSULF-UHFFFAOYSA-N
MW742.80 g/mol
LogP6.02
Rot. Bonds13

About 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid (PubChem CID 72591940) has the molecular formula C43H34N8O5 and a molecular weight of 742.80 g/mol. Its IUPAC name is 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
PubChem CID72591940
Molecular FormulaC43H34N8O5
Molecular Weight742.80 g/mol
Exact Mass742.27
IUPAC Name4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]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(N2CCN(CCO)CC2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)C(C#N)C#N)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C43H34N8O5/c1-49-38(28-48)40(30-10-16-34(17-11-30)43(55)56)36(25-45)7-3-5-32-13-12-31(41(32)51-20-18-50(19-21-51)22-23-52)4-2-6-35(24-44)39(37(26-46)27-47)29-8-14-33(15-9-29)42(53)54/h2-11,14-17,37,52H,12-13,18-23H2,(H,53,54)(H,55,56)
InChIKeyGHLUWNRLFFSULF-UHFFFAOYSA-N
XLogP6.02
TPSA224.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.80
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid (CID 72591940) is 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]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(N2CCN(CCO)CC2)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-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid?
The InChIKey is GHLUWNRLFFSULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N8O5/c1-49-38(28-48)40(30-10-16-34(17-11-30)43(55)56)36(25-45)7-3-5-32-13-12-31(41(32)51-20-18-50(19-21-51)22-23-52)4-2-6-35(24-44)39(37(26-46)27-47)29-8-14-33(15-9-29)42(53)54/h2-11,14-17,37,52H,12-13,18-23H2,(H,53,54)(H,55,56).
What are the key properties of 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid has a molecular weight of 742.80 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid is sourced from PubChem (CID 72591940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).