4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline

C27H30Cl2N2 — CID 59773696

IUPAC4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline
SMILES[H]N=C1C(CC)=CC(=C(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)C=C1CC
InChIInChI=1S/C27H30Cl2N2/c1-5-16-12-20(13-17(6-2)26(16)30)24(25-22(28)10-9-11-23(25)29)21-14-18(7-3)27(31)19(8-4)15-21/h9-15,30H,5-8,31H2,1-4H3/b24-20-,30-26-
InChIKeyNHJZEWFUZLVZHA-NOWBBRIRSA-N
MW453.46 g/mol
LogP8.21
Rot. Bonds6

About 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline

4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline (PubChem CID 59773696) has the molecular formula C27H30Cl2N2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline
PubChem CID59773696
Molecular FormulaC27H30Cl2N2
Molecular Weight453.46 g/mol
Exact Mass452.18
IUPAC Name4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline
SMILES[H]N=C1C(CC)=CC(=C(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)C=C1CC
InChIInChI=1S/C27H30Cl2N2/c1-5-16-12-20(13-17(6-2)26(16)30)24(25-22(28)10-9-11-23(25)29)21-14-18(7-3)27(31)19(8-4)15-21/h9-15,30H,5-8,31H2,1-4H3/b24-20-,30-26-
InChIKeyNHJZEWFUZLVZHA-NOWBBRIRSA-N
XLogP8.21
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dichlorophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
CID 155613055
(2-chloro-6-fluorophenyl)-(3,4-diethylphenyl)methanone
CID 115481855
4-chloro-2-ethyl-6-methylaniline
CID 3018019
2,6-diethylaniline;propane
CID 174429495
2,6-diethylaniline;iron(2+)
CID 175873065
1-chloro-3-ethyl-2-prop-1-en-2-ylbenzene
CID 143310954
4-chloro-2-ethylnaphthalen-1-amine
CID 166071062
1-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 55224701
1-(3-amino-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 116550897
2-amino-6-chloro-N-(2-ethyl-6-methylphenyl)benzamide
CID 63659820
2-chloro-6-ethyl-N-methylbenzamide
CID 142221767
2,6-diethylbenzene-1,4-diamine
CID 10154207

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline?
The IUPAC name of 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline (CID 59773696) is 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline?
The canonical SMILES for 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline is [H]N=C1C(CC)=CC(=C(c2cc(CC)c(N)c(CC)c2)c2c(Cl)cccc2Cl)C=C1CC.
What is the InChIKey of 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline?
The InChIKey is NHJZEWFUZLVZHA-NOWBBRIRSA-N. The full InChI is InChI=1S/C27H30Cl2N2/c1-5-16-12-20(13-17(6-2)26(16)30)24(25-22(28)10-9-11-23(25)29)21-14-18(7-3)27(31)19(8-4)15-21/h9-15,30H,5-8,31H2,1-4H3/b24-20-,30-26-.
What are the key properties of 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline?
4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline has a molecular weight of 453.46 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)-(3,5-diethyl-4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2,6-diethylaniline is sourced from PubChem (CID 59773696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).