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

C36H36N2 — CID 130421401

IUPACN-[(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
SMILESC=C/C=C(\C)N(/C(C=C)=C/C=C)c1ccc(/C(C)=C/C=C(\C=C)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36N2/c1-7-17-30(6)37(32(9-3)18-8-2)36-27-24-31(25-28-36)29(5)23-26-33(10-4)38(34-19-13-11-14-20-34)35-21-15-12-16-22-35/h7-28H,1-4H2,5-6H3/b29-23+,30-17+,32-18+,33-26+
InChIKeyFEDGOSOSVXXRNE-SDYZAFCJSA-N
MW496.70 g/mol
LogP10.15
Rot. Bonds12

About 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

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 (PubChem CID 130421401) has the molecular formula C36H36N2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID130421401
Molecular FormulaC36H36N2
Molecular Weight496.70 g/mol
Exact Mass496.29
IUPAC NameN-[(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
SMILESC=C/C=C(\C)N(/C(C=C)=C/C=C)c1ccc(/C(C)=C/C=C(\C=C)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H36N2/c1-7-17-30(6)37(32(9-3)18-8-2)36-27-24-31(25-28-36)29(5)23-26-33(10-4)38(34-19-13-11-14-20-34)35-21-15-12-16-22-35/h7-28H,1-4H2,5-6H3/b29-23+,30-17+,32-18+,33-26+
InChIKeyFEDGOSOSVXXRNE-SDYZAFCJSA-N
XLogP10.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 510.15
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

4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)benzaldehyde
CID 143629119
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785
(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine
CID 167206123
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 142868290
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
CID 144531022
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]phenyl]phenyl]-N-phenylaniline
CID 155279550
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C)N(/C(C=C)=C/C=C)c1ccc(/C(C)=C/C=C(\C=C)N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is FEDGOSOSVXXRNE-SDYZAFCJSA-N. The full InChI is InChI=1S/C36H36N2/c1-7-17-30(6)37(32(9-3)18-8-2)36-27-24-31(25-28-36)29(5)23-26-33(10-4)38(34-19-13-11-14-20-34)35-21-15-12-16-22-35/h7-28H,1-4H2,5-6H3/b29-23+,30-17+,32-18+,33-26+.
What are the key properties of 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?
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 has a molecular weight of 496.70 g/mol, XLogP of 10.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130421401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).