(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid

C36H26N2O2 — CID 88857698

IUPAC(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H26N2O2/c37-26-32(36(39)40)13-7-8-27-14-20-33(21-15-27)38(34-22-16-30(17-23-34)28-9-3-1-4-10-28)35-24-18-31(19-25-35)29-11-5-2-6-12-29/h1-25H,(H,39,40)/b8-7+,32-13+
InChIKeyHNTPMPFYZCTSCN-KFVOIWQSSA-N
MW518.62 g/mol
LogP9.04
Rot. Bonds8

About (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid

(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid (PubChem CID 88857698) has the molecular formula C36H26N2O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
PubChem CID88857698
Molecular FormulaC36H26N2O2
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H26N2O2/c37-26-32(36(39)40)13-7-8-27-14-20-33(21-15-27)38(34-22-16-30(17-23-34)28-9-3-1-4-10-28)35-24-18-31(19-25-35)29-11-5-2-6-12-29/h1-25H,(H,39,40)/b8-7+,32-13+
InChIKeyHNTPMPFYZCTSCN-KFVOIWQSSA-N
XLogP9.04
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid (CID 88857698) is (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid is N#C/C(=C\C=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid?
The InChIKey is HNTPMPFYZCTSCN-KFVOIWQSSA-N. The full InChI is InChI=1S/C36H26N2O2/c37-26-32(36(39)40)13-7-8-27-14-20-33(21-15-27)38(34-22-16-30(17-23-34)28-9-3-1-4-10-28)35-24-18-31(19-25-35)29-11-5-2-6-12-29/h1-25H,(H,39,40)/b8-7+,32-13+.
What are the key properties of (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid?
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid has a molecular weight of 518.62 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 88857698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).