(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane

C35H43N — CID 143072138

IUPAC(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane
SMILESC=C(CCc1ccc(C)cc1C)C/N=C/C(=C(\C(=C)C)c1ccc(C)cc1)c1ccc(C)cc1.CC
InChIInChI=1S/C33H37N.C2H6/c1-23(2)33(31-18-10-25(4)11-19-31)32(30-16-8-24(3)9-17-30)22-34-21-27(6)13-15-29-14-12-26(5)20-28(29)7;1-2/h8-12,14,16-20,22H,1,6,13,15,21H2,2-5,7H3;1-2H3/b33-32-,34-22+;
InChIKeyCKCYVZHODSRXLF-MGGPEGNGSA-N
MW477.74 g/mol
LogP9.69
Rot. Bonds9

About (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane

(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane (PubChem CID 143072138) has the molecular formula C35H43N and a molecular weight of 477.74 g/mol. Its IUPAC name is (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane.

Molecular Properties

Compound Name(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane
PubChem CID143072138
Molecular FormulaC35H43N
Molecular Weight477.74 g/mol
Exact Mass477.34
IUPAC Name(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane
SMILESC=C(CCc1ccc(C)cc1C)C/N=C/C(=C(\C(=C)C)c1ccc(C)cc1)c1ccc(C)cc1.CC
InChIInChI=1S/C33H37N.C2H6/c1-23(2)33(31-18-10-25(4)11-19-31)32(30-16-8-24(3)9-17-30)22-34-21-27(6)13-15-29-14-12-26(5)20-28(29)7;1-2/h8-12,14,16-20,22H,1,6,13,15,21H2,2-5,7H3;1-2H3/b33-32-,34-22+;
InChIKeyCKCYVZHODSRXLF-MGGPEGNGSA-N
XLogP9.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 118717331
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine
CID 118717332
N-(4-Phenylbenzylidene)benzylamine
CID 4149947
(E)-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-imine
CID 44457596
7-Methyl-1-phenyl-3,4-dihydroisoquinoline;hydrochloride
CID 90672430
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-fluorophenyl)methanimine
CID 118717299
2,2-Dimethyl-1,2-dihydrobenzo[f]isoquinoline
CID 1247480
7-Methyl-3,4-dihydroisoquinoline
CID 19748150
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine
CID 91408250
(R)-(-)-2-({[(4-Fluorophenyl)ethyl]imino}methyl)naphthalene
CID 139062258
Naphthalene, 2-t-butyliminomethyl-
CID 607259
2,4-dimethyl-5,8-diphenyl-7H-benzo[d][2]benzazepine
CID 85614091

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane?
The IUPAC name of (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane (CID 143072138) is (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane.
What is the SMILES notation for (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane?
The canonical SMILES for (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane is C=C(CCc1ccc(C)cc1C)C/N=C/C(=C(\C(=C)C)c1ccc(C)cc1)c1ccc(C)cc1.CC.
What is the InChIKey of (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane?
The InChIKey is CKCYVZHODSRXLF-MGGPEGNGSA-N. The full InChI is InChI=1S/C33H37N.C2H6/c1-23(2)33(31-18-10-25(4)11-19-31)32(30-16-8-24(3)9-17-30)22-34-21-27(6)13-15-29-14-12-26(5)20-28(29)7;1-2/h8-12,14,16-20,22H,1,6,13,15,21H2,2-5,7H3;1-2H3/b33-32-,34-22+;.
What are the key properties of (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane?
(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane has a molecular weight of 477.74 g/mol, XLogP of 9.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane is sourced from PubChem (CID 143072138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).