(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid

C38H26N2O2 — CID 88857502

IUPAC(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc(N(c2ccc3c(c2)Cc2ccccc2-3)c2ccc3c(c2)Cc2ccccc2-3)cc1)C(=O)O
InChIInChI=1S/C38H26N2O2/c39-24-28(38(41)42)9-5-6-25-12-14-31(15-13-25)40(32-16-18-36-29(22-32)20-26-7-1-3-10-34(26)36)33-17-19-37-30(23-33)21-27-8-2-4-11-35(27)37/h1-19,22-23H,20-21H2,(H,41,42)/b6-5+,28-9+
InChIKeyFKNJMZGNCISJRI-VIISFWPTSA-N
MW542.64 g/mol
LogP8.85
Rot. Bonds6

About (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid

(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid (PubChem CID 88857502) has the molecular formula C38H26N2O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid
PubChem CID88857502
Molecular FormulaC38H26N2O2
Molecular Weight542.64 g/mol
Exact Mass542.20
IUPAC Name(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc(N(c2ccc3c(c2)Cc2ccccc2-3)c2ccc3c(c2)Cc2ccccc2-3)cc1)C(=O)O
InChIInChI=1S/C38H26N2O2/c39-24-28(38(41)42)9-5-6-25-12-14-31(15-13-25)40(32-16-18-36-29(22-32)20-26-7-1-3-10-34(26)36)33-17-19-37-30(23-33)21-27-8-2-4-11-35(27)37/h1-19,22-23H,20-21H2,(H,41,42)/b6-5+,28-9+
InChIKeyFKNJMZGNCISJRI-VIISFWPTSA-N
XLogP8.85
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 58.85
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)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid (CID 88857502) is (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid is N#C/C(=C\C=C\c1ccc(N(c2ccc3c(c2)Cc2ccccc2-3)c2ccc3c(c2)Cc2ccccc2-3)cc1)C(=O)O.
What is the InChIKey of (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid?
The InChIKey is FKNJMZGNCISJRI-VIISFWPTSA-N. The full InChI is InChI=1S/C38H26N2O2/c39-24-28(38(41)42)9-5-6-25-12-14-31(15-13-25)40(32-16-18-36-29(22-32)20-26-7-1-3-10-34(26)36)33-17-19-37-30(23-33)21-27-8-2-4-11-35(27)37/h1-19,22-23H,20-21H2,(H,41,42)/b6-5+,28-9+.
What are the key properties of (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid?
(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid has a molecular weight of 542.64 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid is sourced from PubChem (CID 88857502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).