4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid

C41H28N7O5- — CID 91066842

IUPAC4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=CC1=C(N2CCOCC2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)[C-](C#N)[N+]#[C-])CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C41H28N7O5/c1-46-35(25-44)37(27-9-15-31(16-10-27)40(49)50)33(23-42)7-3-5-29-13-14-30(39(29)48-19-21-53-22-20-48)6-4-8-34(24-43)38(36(26-45)47-2)28-11-17-32(18-12-28)41(51)52/h3-12,15-18H,13-14,19-22H2,(H,49,50)(H,51,52)/q-1
InChIKeyHTLLQMBKNHLRJX-UHFFFAOYSA-N
MW698.72 g/mol
LogP7.06
Rot. Bonds11

About 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid

4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid (PubChem CID 91066842) has the molecular formula C41H28N7O5- and a molecular weight of 698.72 g/mol. Its IUPAC name is 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid
PubChem CID91066842
Molecular FormulaC41H28N7O5-
Molecular Weight698.72 g/mol
Exact Mass698.22
IUPAC Name4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=CC1=C(N2CCOCC2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)[C-](C#N)[N+]#[C-])CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C41H28N7O5/c1-46-35(25-44)37(27-9-15-31(16-10-27)40(49)50)33(23-42)7-3-5-29-13-14-30(39(29)48-19-21-53-22-20-48)6-4-8-34(24-43)38(36(26-45)47-2)28-11-17-32(18-12-28)41(51)52/h3-12,15-18H,13-14,19-22H2,(H,49,50)(H,51,52)/q-1
InChIKeyHTLLQMBKNHLRJX-UHFFFAOYSA-N
XLogP7.06
TPSA190.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.72
LogP ≤ 57.06
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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid (CID 91066842) is 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid is [C-]#[N+]C(C#N)=C(C(C#N)=CC=CC1=C(N2CCOCC2)C(=CC=CC(C#N)=C(c2ccc(C(=O)O)cc2)[C-](C#N)[N+]#[C-])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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid?
The InChIKey is HTLLQMBKNHLRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N7O5/c1-46-35(25-44)37(27-9-15-31(16-10-27)40(49)50)33(23-42)7-3-5-29-13-14-30(39(29)48-19-21-53-22-20-48)6-4-8-34(24-43)38(36(26-45)47-2)28-11-17-32(18-12-28)41(51)52/h3-12,15-18H,13-14,19-22H2,(H,49,50)(H,51,52)/q-1.
What are the key properties of 4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid?
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid has a molecular weight of 698.72 g/mol, XLogP of 7.06, 11 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-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid is sourced from PubChem (CID 91066842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).