1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine

C34H32N2O2 — CID 144980538

IUPAC1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine
SMILESC=C/C=C(\C=C)N(c1ccc(N(/C(C=C)=C/C=C)c2cccc(OC=C)c2)cc1)c1cccc(OC=C)c1
InChIInChI=1S/C34H32N2O2/c1-7-15-27(9-3)35(31-17-13-19-33(25-31)37-11-5)29-21-23-30(24-22-29)36(28(10-4)16-8-2)32-18-14-20-34(26-32)38-12-6/h7-26H,1-6H2/b27-15+,28-16+
InChIKeyZPKPPRFEFJVQLC-DPCVLPDWSA-N
MW500.64 g/mol
LogP9.52
Rot. Bonds14

About 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine

1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine (PubChem CID 144980538) has the molecular formula C34H32N2O2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine
PubChem CID144980538
Molecular FormulaC34H32N2O2
Molecular Weight500.64 g/mol
Exact Mass500.25
IUPAC Name1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine
SMILESC=C/C=C(\C=C)N(c1ccc(N(/C(C=C)=C/C=C)c2cccc(OC=C)c2)cc1)c1cccc(OC=C)c1
InChIInChI=1S/C34H32N2O2/c1-7-15-27(9-3)35(31-17-13-19-33(25-31)37-11-5)29-21-23-30(24-22-29)36(28(10-4)16-8-2)32-18-14-20-34(26-32)38-12-6/h7-26H,1-6H2/b27-15+,28-16+
InChIKeyZPKPPRFEFJVQLC-DPCVLPDWSA-N
XLogP9.52
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
1-ethenoxy-3-(3-ethenoxyphenyl)benzene
CID 118354654
2-[3-[4-[3-(2-formyloxyethyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]ethyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 145306219
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;2-[3-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2-prop-2-enoyloxyethyl)anilino]anilino]phenyl]ethyl 2-methylprop-2-enoate;propane
CID 145290843
ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine
CID 145470249

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine (CID 144980538) is 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine is C=C/C=C(\C=C)N(c1ccc(N(/C(C=C)=C/C=C)c2cccc(OC=C)c2)cc1)c1cccc(OC=C)c1.
What is the InChIKey of 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine?
The InChIKey is ZPKPPRFEFJVQLC-DPCVLPDWSA-N. The full InChI is InChI=1S/C34H32N2O2/c1-7-15-27(9-3)35(31-17-13-19-33(25-31)37-11-5)29-21-23-30(24-22-29)36(28(10-4)16-8-2)32-18-14-20-34(26-32)38-12-6/h7-26H,1-6H2/b27-15+,28-16+.
What are the key properties of 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine?
1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine has a molecular weight of 500.64 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-ethenoxyphenyl)-1-N,4-N-bis[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 144980538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).