4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline

C30H27N — CID 58251040

IUPAC4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline
SMILESCc1ccc(-c2ccc(N(C)c3ccc(/C=C/c4ccc5c(c4)CC5)cc3)cc2)cc1
InChIInChI=1S/C30H27N/c1-22-3-10-25(11-4-22)26-15-19-30(20-16-26)31(2)29-17-8-23(9-18-29)5-6-24-7-12-27-13-14-28(27)21-24/h3-12,15-21H,13-14H2,1-2H3/b6-5+
InChIKeyZPOCHMDWGBZDGP-AATRIKPKSA-N
MW401.55 g/mol
LogP7.70
Rot. Bonds5

About 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline

4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline (PubChem CID 58251040) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline
PubChem CID58251040
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline
SMILESCc1ccc(-c2ccc(N(C)c3ccc(/C=C/c4ccc5c(c4)CC5)cc3)cc2)cc1
InChIInChI=1S/C30H27N/c1-22-3-10-25(11-4-22)26-15-19-30(20-16-26)31(2)29-17-8-23(9-18-29)5-6-24-7-12-27-13-14-28(27)21-24/h3-12,15-21H,13-14H2,1-2H3/b6-5+
InChIKeyZPOCHMDWGBZDGP-AATRIKPKSA-N
XLogP7.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 72543320
3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
N-methyl-4-[2-[4-[2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 155621570
4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline
CID 58251076
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58250924
4-methyl-N,N-bis[4-[2-[4-(4-methylphenyl)phenyl]ethenyl]phenyl]aniline
CID 59805421
3-[7-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)heptyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[3-(4-methylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]aniline
CID 158207385
6,15,16-trimethyl-13-[(E)-2-(4-methylphenyl)ethenyl]tricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 10690281
1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 159810849
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline?
The IUPAC name of 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline (CID 58251040) is 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline?
The canonical SMILES for 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline is Cc1ccc(-c2ccc(N(C)c3ccc(/C=C/c4ccc5c(c4)CC5)cc3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline?
The InChIKey is ZPOCHMDWGBZDGP-AATRIKPKSA-N. The full InChI is InChI=1S/C30H27N/c1-22-3-10-25(11-4-22)26-15-19-30(20-16-26)31(2)29-17-8-23(9-18-29)5-6-24-7-12-27-13-14-28(27)21-24/h3-12,15-21H,13-14H2,1-2H3/b6-5+.
What are the key properties of 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline?
4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline has a molecular weight of 401.55 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline is sourced from PubChem (CID 58251040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).