4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid

C29H14N6O4 — CID 59038799

IUPAC4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid
SMILES[C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C(C#N)=C(/C(=C=N)C#N)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H14N6O4/c1-34-27(35-2)26(19-8-12-21(13-9-19)29(38)39)23(15-31)5-3-4-22(14-30)25(24(16-32)17-33)18-6-10-20(11-7-18)28(36)37/h3-13,32H,(H,36,37)(H,38,39)/b4-3?,23-5+,25-22-
InChIKeyDXIAFYMBDWCSSS-XYUOFPALSA-N
MW510.47 g/mol
LogP5.27
Rot. Bonds8

About 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid

4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid (PubChem CID 59038799) has the molecular formula C29H14N6O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid
PubChem CID59038799
Molecular FormulaC29H14N6O4
Molecular Weight510.47 g/mol
Exact Mass510.11
IUPAC Name4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid
SMILES[C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C(C#N)=C(/C(=C=N)C#N)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H14N6O4/c1-34-27(35-2)26(19-8-12-21(13-9-19)29(38)39)23(15-31)5-3-4-22(14-30)25(24(16-32)17-33)18-6-10-20(11-7-18)28(36)37/h3-13,32H,(H,36,37)(H,38,39)/b4-3?,23-5+,25-22-
InChIKeyDXIAFYMBDWCSSS-XYUOFPALSA-N
XLogP5.27
TPSA178.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid?
The IUPAC name of 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid (CID 59038799) is 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid?
The canonical SMILES for 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid is [C-]#[N+]C([N+]#[C-])=C(/C(C#N)=C/C=C/C(C#N)=C(/C(=C=N)C#N)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid?
The InChIKey is DXIAFYMBDWCSSS-XYUOFPALSA-N. The full InChI is InChI=1S/C29H14N6O4/c1-34-27(35-2)26(19-8-12-21(13-9-19)29(38)39)23(15-31)5-3-4-22(14-30)25(24(16-32)17-33)18-6-10-20(11-7-18)28(36)37/h3-13,32H,(H,36,37)(H,38,39)/b4-3?,23-5+,25-22-.
What are the key properties of 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid?
4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid has a molecular weight of 510.47 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,7Z)-9-(4-carboxyphenyl)-2,4,8-tricyano-1-imino-10,10-diisocyanodeca-1,3,5,7,9-pentaen-3-yl]benzoic acid is sourced from PubChem (CID 59038799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).