3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline

C28H28N4 — CID 144906503

IUPAC3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
SMILESC/C=C\C(=C/CC)c1cc(N)cc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C28H28N4/c1-3-11-20(12-4-2)23-17-24(19-25(29)18-23)28-31-26(21-13-7-5-8-14-21)30-27(32-28)22-15-9-6-10-16-22/h3,5,7-9,11-19H,4,6,10,29H2,1-2H3/b11-3-,20-12+
InChIKeyCKGQMEUCQGQJIO-GJHHGQNGSA-N
MW420.56 g/mol
LogP6.89
Rot. Bonds6

About 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline

3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline (PubChem CID 144906503) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline.

Molecular Properties

Compound Name3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
PubChem CID144906503
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
SMILESC/C=C\C(=C/CC)c1cc(N)cc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C28H28N4/c1-3-11-20(12-4-2)23-17-24(19-25(29)18-23)28-31-26(21-13-7-5-8-14-21)30-27(32-28)22-15-9-6-10-16-22/h3,5,7-9,11-19H,4,6,10,29H2,1-2H3/b11-3-,20-12+
InChIKeyCKGQMEUCQGQJIO-GJHHGQNGSA-N
XLogP6.89
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
CID 144602933
2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
CID 163977720
ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
CID 145452765
2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine
CID 172612937
2-[(Z)-but-2-enyl]-4-cyclohexa-1,5-dien-1-yl-6-(4-methylphenyl)-1,3,5-triazine
CID 144691952
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine
CID 146384916
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
CID 146384972
9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
CID 145267303
9-(3,5-diphenylphenyl)-10-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-phenylphenyl]anthracene
CID 145174551
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 174349088
2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384673

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline?
The IUPAC name of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline (CID 144906503) is 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline.
What is the SMILES notation for 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline?
The canonical SMILES for 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline is C/C=C\C(=C/CC)c1cc(N)cc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline?
The InChIKey is CKGQMEUCQGQJIO-GJHHGQNGSA-N. The full InChI is InChI=1S/C28H28N4/c1-3-11-20(12-4-2)23-17-24(19-25(29)18-23)28-31-26(21-13-7-5-8-14-21)30-27(32-28)22-15-9-6-10-16-22/h3,5,7-9,11-19H,4,6,10,29H2,1-2H3/b11-3-,20-12+.
What are the key properties of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline?
3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline has a molecular weight of 420.56 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline is sourced from PubChem (CID 144906503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).