4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline

C39H38N2 — CID 89028101

IUPAC4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline
SMILESC=C/C=C(\C=C/Cc1ccccc1)N(c1ccccc1)c1ccc(/C(C=C)=C/C=C(\C)N(C)c2ccccc2)cc1
InChIInChI=1S/C39H38N2/c1-5-17-37(25-16-20-33-18-10-7-11-19-33)41(38-23-14-9-15-24-38)39-30-28-35(29-31-39)34(6-2)27-26-32(3)40(4)36-21-12-8-13-22-36/h5-19,21-31H,1-2,20H2,3-4H3/b25-16-,32-26+,34-27+,37-17+
InChIKeyMXYDKSIFWXMKCB-GMACRTBQSA-N
MW534.75 g/mol
LogP10.30
Rot. Bonds12

About 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline

4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline (PubChem CID 89028101) has the molecular formula C39H38N2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline.

Molecular Properties

Compound Name4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline
PubChem CID89028101
Molecular FormulaC39H38N2
Molecular Weight534.75 g/mol
Exact Mass534.30
IUPAC Name4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline
SMILESC=C/C=C(\C=C/Cc1ccccc1)N(c1ccccc1)c1ccc(/C(C=C)=C/C=C(\C)N(C)c2ccccc2)cc1
InChIInChI=1S/C39H38N2/c1-5-17-37(25-16-20-33-18-10-7-11-19-33)41(38-23-14-9-15-24-38)39-30-28-35(29-31-39)34(6-2)27-26-32(3)40(4)36-21-12-8-13-22-36/h5-19,21-31H,1-2,20H2,3-4H3/b25-16-,32-26+,34-27+,37-17+
InChIKeyMXYDKSIFWXMKCB-GMACRTBQSA-N
XLogP10.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(2E)-penta-2,4-dien-2-yl]-4-[(2E,4E)-5-(N-phenylanilino)hepta-2,4,6-trien-2-yl]aniline
CID 130421401
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
CID 144531022
N-[(3E,5Z)-8-ethyldeca-1,3,5-trien-4-yl]-4-[(2E,4Z)-6-[[(2E,4Z)-7-ethylnona-2,4-dien-3-yl]-[(2Z,4Z)-hepta-2,4-dienyl]amino]hexa-2,4-dien-3-yl]-N-phenylaniline
CID 143498674
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
N-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-5-yl]-N-phenylaniline
CID 59889814
N-buta-1,3-dien-2-yl-4-[(3E)-penta-1,3-dien-3-yl]-N-phenylaniline
CID 143865263
4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)benzaldehyde
CID 143629119
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
N-[4-[(2E,4E)-5-(N-methylanilino)hexa-2,4-dien-2-yl]phenyl]-N,4-diphenylaniline
CID 143684827

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline?
The IUPAC name of 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline (CID 89028101) is 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline.
What is the SMILES notation for 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline?
The canonical SMILES for 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline is C=C/C=C(\C=C/Cc1ccccc1)N(c1ccccc1)c1ccc(/C(C=C)=C/C=C(\C)N(C)c2ccccc2)cc1.
What is the InChIKey of 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline?
The InChIKey is MXYDKSIFWXMKCB-GMACRTBQSA-N. The full InChI is InChI=1S/C39H38N2/c1-5-17-37(25-16-20-33-18-10-7-11-19-33)41(38-23-14-9-15-24-38)39-30-28-35(29-31-39)34(6-2)27-26-32(3)40(4)36-21-12-8-13-22-36/h5-19,21-31H,1-2,20H2,3-4H3/b25-16-,32-26+,34-27+,37-17+.
What are the key properties of 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline?
4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline has a molecular weight of 534.75 g/mol, XLogP of 10.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-6-(N-methylanilino)hepta-1,3,5-trien-3-yl]-N-phenyl-N-[(3E,5Z)-7-phenylhepta-1,3,5-trien-4-yl]aniline is sourced from PubChem (CID 89028101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).