1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine

C46H43N — CID 143905972

IUPAC1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
SMILESC=C(/N=C(/C=C(\C)c1cccc(-c2ccc(C)cc2)c1)c1ccccc1)c1ccccc1.CCc1ccccc1-c1ccccc1C
InChIInChI=1S/C31H27N.C15H16/c1-23-17-19-27(20-18-23)30-16-10-15-29(22-30)24(2)21-31(28-13-8-5-9-14-28)32-25(3)26-11-6-4-7-12-26;1-3-13-9-5-7-11-15(13)14-10-6-4-8-12(14)2/h4-22H,3H2,1-2H3;4-11H,3H2,1-2H3/b24-21+,32-31-;
InChIKeyXWHFPLYQRFAYKZ-RRILYUARSA-N
MW609.86 g/mol
LogP12.45
Rot. Bonds8

About 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine

1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine (PubChem CID 143905972) has the molecular formula C46H43N and a molecular weight of 609.86 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine.

Molecular Properties

Compound Name1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
PubChem CID143905972
Molecular FormulaC46H43N
Molecular Weight609.86 g/mol
Exact Mass609.34
IUPAC Name1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
SMILESC=C(/N=C(/C=C(\C)c1cccc(-c2ccc(C)cc2)c1)c1ccccc1)c1ccccc1.CCc1ccccc1-c1ccccc1C
InChIInChI=1S/C31H27N.C15H16/c1-23-17-19-27(20-18-23)30-16-10-15-29(22-30)24(2)21-31(28-13-8-5-9-14-28)32-25(3)26-11-6-4-7-12-26;1-3-13-9-5-7-11-15(13)14-10-6-4-8-12(14)2/h4-22H,3H2,1-2H3;4-11H,3H2,1-2H3/b24-21+,32-31-;
InChIKeyXWHFPLYQRFAYKZ-RRILYUARSA-N
XLogP12.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.86
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-[4-(4-methylphenyl)phenyl]ethenyl]-3-(4-naphthalen-1-ylphenyl)-1-phenylbut-2-en-1-imine
CID 166864208
(E)-3,4-dimethyl-1-phenyl-N-(1-phenylethenyl)pent-2-en-1-imine
CID 142539028
(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
CID 139418385
4-bromo-2-(2-methylphenyl)-1-[2-(3-phenylphenyl)prop-2-enyl]benzene
CID 134475714
(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
CID 144785411
1-[3-(4-methylphenyl)phenyl]-N-[(1Z)-3-(4-methylphenyl)-1-phenylbuta-1,3-dienyl]ethanimine
CID 144588515
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-ethylphenyl)-2-methylphenyl]phenyl]ethanimine
CID 163569391
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346
N-methylidene-6-(4-methylphenyl)-N'-(1-phenylethenyl)-9H-fluorene-3-carboximidamide
CID 145108666
1-[3-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]-N-[1-(4-phenylphenyl)ethenyl]ethanimine
CID 142394381
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine
CID 146506301

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The IUPAC name of 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine (CID 143905972) is 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine.
What is the SMILES notation for 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The canonical SMILES for 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine is C=C(/N=C(/C=C(\C)c1cccc(-c2ccc(C)cc2)c1)c1ccccc1)c1ccccc1.CCc1ccccc1-c1ccccc1C.
What is the InChIKey of 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The InChIKey is XWHFPLYQRFAYKZ-RRILYUARSA-N. The full InChI is InChI=1S/C31H27N.C15H16/c1-23-17-19-27(20-18-23)30-16-10-15-29(22-30)24(2)21-31(28-13-8-5-9-14-28)32-25(3)26-11-6-4-7-12-26;1-3-13-9-5-7-11-15(13)14-10-6-4-8-12(14)2/h4-22H,3H2,1-2H3;4-11H,3H2,1-2H3/b24-21+,32-31-;.
What are the key properties of 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine has a molecular weight of 609.86 g/mol, XLogP of 12.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine is sourced from PubChem (CID 143905972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).