1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine

C39H39N3 — CID 134447766

IUPAC1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine
SMILESC=C/C=C\C(=C/CC)N(C(/C=C\CNc1ccc(N(c2ccccc2)c2ccccc2)cc1)=C/C=C)c1ccccc1
InChIInChI=1S/C39H39N3/c1-4-7-20-34(18-5-2)41(36-21-11-8-12-22-36)35(19-6-3)27-17-32-40-33-28-30-39(31-29-33)42(37-23-13-9-14-24-37)38-25-15-10-16-26-38/h4,6-31,40H,1,3,5,32H2,2H3/b20-7-,27-17-,34-18+,35-19+
InChIKeyYKFALYLIGXWBOP-SNETZPPPSA-N
MW549.76 g/mol
LogP10.74
Rot. Bonds14

About 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine

1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 134447766) has the molecular formula C39H39N3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID134447766
Molecular FormulaC39H39N3
Molecular Weight549.76 g/mol
Exact Mass549.31
IUPAC Name1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine
SMILESC=C/C=C\C(=C/CC)N(C(/C=C\CNc1ccc(N(c2ccccc2)c2ccccc2)cc1)=C/C=C)c1ccccc1
InChIInChI=1S/C39H39N3/c1-4-7-20-34(18-5-2)41(36-21-11-8-12-22-36)35(19-6-3)27-17-32-40-33-28-30-39(31-29-33)42(37-23-13-9-14-24-37)38-25-15-10-16-26-38/h4,6-31,40H,1,3,5,32H2,2H3/b20-7-,27-17-,34-18+,35-19+
InChIKeyYKFALYLIGXWBOP-SNETZPPPSA-N
XLogP10.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z)-nona-3,5,8-trien-4-yl]-N-phenylacetamide
CID 134254475
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-[(2E,4Z)-hepta-2,4-dien-3-yl]-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methylaniline
CID 144619681
CID 174034385
CID 174034385
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 163504442
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-[10-[4-(N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anilino)phenyl]anthracen-9-yl]-N,N-diphenylaniline
CID 146535858
N-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-5-yl]-N-phenylaniline
CID 59889814
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 142868290
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-[(2E,4Z)-6-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]hexa-2,4-dien-3-yl]-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]aniline
CID 142935509

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine (CID 134447766) is 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine is C=C/C=C\C(=C/CC)N(C(/C=C\CNc1ccc(N(c2ccccc2)c2ccccc2)cc1)=C/C=C)c1ccccc1.
What is the InChIKey of 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is YKFALYLIGXWBOP-SNETZPPPSA-N. The full InChI is InChI=1S/C39H39N3/c1-4-7-20-34(18-5-2)41(36-21-11-8-12-22-36)35(19-6-3)27-17-32-40-33-28-30-39(31-29-33)42(37-23-13-9-14-24-37)38-25-15-10-16-26-38/h4,6-31,40H,1,3,5,32H2,2H3/b20-7-,27-17-,34-18+,35-19+.
What are the key properties of 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine?
1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 549.76 g/mol, XLogP of 10.74, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2Z,4E)-4-(N-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino)hepta-2,4,6-trienyl]-4-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 134447766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).