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

C33H37N — CID 143072139

IUPAC(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine
SMILESC=C(CCc1ccc(C)cc1C)C/N=C/C(=C(\C(=C)C)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C33H37N/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/h8-12,14,16-20,22H,1,6,13,15,21H2,2-5,7H3/b33-32-,34-22+
InChIKeyLEXFMQFDZZXURP-ZYZHOBNYSA-N
MW447.67 g/mol
LogP8.67
Rot. Bonds9

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

(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine (PubChem CID 143072139) has the molecular formula C33H37N and a molecular weight of 447.67 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.

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
PubChem CID143072139
Molecular FormulaC33H37N
Molecular Weight447.67 g/mol
Exact Mass447.29
IUPAC Name(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine
SMILESC=C(CCc1ccc(C)cc1C)C/N=C/C(=C(\C(=C)C)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C33H37N/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/h8-12,14,16-20,22H,1,6,13,15,21H2,2-5,7H3/b33-32-,34-22+
InChIKeyLEXFMQFDZZXURP-ZYZHOBNYSA-N
XLogP8.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 58.67
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
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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?
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 (CID 143072139) is (2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine.
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?
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 is C=C(CCc1ccc(C)cc1C)C/N=C/C(=C(\C(=C)C)c1ccc(C)cc1)c1ccc(C)cc1.
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?
The InChIKey is LEXFMQFDZZXURP-ZYZHOBNYSA-N. The full InChI is InChI=1S/C33H37N/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/h8-12,14,16-20,22H,1,6,13,15,21H2,2-5,7H3/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?
(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine has a molecular weight of 447.67 g/mol, XLogP of 8.67, 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 is sourced from PubChem (CID 143072139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).