(2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid

C58H43N3O2 — CID 143197478

About (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid

(2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid (PubChem CID 143197478) has the molecular formula C58H43N3O2 and a molecular weight of 814.00 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid
• PubChem CID: 143197478
• Molecular Formula: C58H43N3O2
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.34
• IUPAC Name: (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)Cc3cc(N(c5ccccc5)c5ccccc5)ccc3-4)ccc2-c2ccc(N(c3ccccc3)c3ccc(/C=C/C=C(\C#N)C(=O)O)cc3)cc21
• InChI: InChI=1S/C58H43N3O2/c1-58(2)55-36-41(40-23-29-51-43(33-40)34-44-35-49(27-31-52(44)51)60(45-15-6-3-7-16-45)46-17-8-4-9-18-46)24-30-53(55)54-32-28-50(37-56(54)58)61(47-19-10-5-11-20-47)48-25-21-39(22-26-48)13-12-14-42(38-59)57(62)63/h3-33,35-37H,34H2,1-2H3,(H,62,63)/b13-12+,42-14+
• InChIKey: SVCNRSBFTNQWAQ-HQSDAGFHSA-N
• XLogP: 14.72
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid (CID 143197478) is (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid is CC1(C)c2cc(-c3ccc4c(c3)Cc3cc(N(c5ccccc5)c5ccccc5)ccc3-4)ccc2-c2ccc(N(c3ccccc3)c3ccc(/C=C/C=C(\C#N)C(=O)O)cc3)cc21.

What is the InChIKey of (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid?

The InChIKey is SVCNRSBFTNQWAQ-HQSDAGFHSA-N. The full InChI is InChI=1S/C58H43N3O2/c1-58(2)55-36-41(40-23-29-51-43(33-40)34-44-35-49(27-31-52(44)51)60(45-15-6-3-7-16-45)46-17-8-4-9-18-46)24-30-53(55)54-32-28-50(37-56(54)58)61(47-19-10-5-11-20-47)48-25-21-39(22-26-48)13-12-14-42(38-59)57(62)63/h3-33,35-37H,34H2,1-2H3,(H,62,63)/b13-12+,42-14+.

What are the key properties of (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid?

(2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid has a molecular weight of 814.00 g/mol, XLogP of 14.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 143197478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).