4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline

C37H34N2 — CID 142088031

IUPAC4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline
SMILESCC/C(=C\C=C(/C)c1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34N2/c1-3-35(39(36-10-6-4-7-11-36)37-12-8-5-9-13-37)27-14-28(2)29-15-17-30(18-16-29)31-19-21-32(22-20-31)33-23-25-34(38)26-24-33/h4-27H,3,38H2,1-2H3/b28-14+,35-27+
InChIKeyKCIOUXFPLIJHRY-DGTNFALHSA-N
MW506.69 g/mol
LogP10.14
Rot. Bonds8

About 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline

4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline (PubChem CID 142088031) has the molecular formula C37H34N2 and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline
PubChem CID142088031
Molecular FormulaC37H34N2
Molecular Weight506.69 g/mol
Exact Mass506.27
IUPAC Name4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline
SMILESCC/C(=C\C=C(/C)c1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34N2/c1-3-35(39(36-10-6-4-7-11-36)37-12-8-5-9-13-37)27-14-28(2)29-15-17-30(18-16-29)31-19-21-32(22-20-31)33-23-25-34(38)26-24-33/h4-27H,3,38H2,1-2H3/b28-14+,35-27+
InChIKeyKCIOUXFPLIJHRY-DGTNFALHSA-N
XLogP10.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline?
The IUPAC name of 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline (CID 142088031) is 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline.
What is the SMILES notation for 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline?
The canonical SMILES for 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline is CC/C(=C\C=C(/C)c1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline?
The InChIKey is KCIOUXFPLIJHRY-DGTNFALHSA-N. The full InChI is InChI=1S/C37H34N2/c1-3-35(39(36-10-6-4-7-11-36)37-12-8-5-9-13-37)27-14-28(2)29-15-17-30(18-16-29)31-19-21-32(22-20-31)33-23-25-34(38)26-24-33/h4-27H,3,38H2,1-2H3/b28-14+,35-27+.
What are the key properties of 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline?
4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline has a molecular weight of 506.69 g/mol, XLogP of 10.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4-dien-2-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 142088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).