2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine

C40H30Cl2N2 — CID 20789186

IUPAC2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine
SMILESCC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C40H30Cl2N2/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30/h3-26H,1-2H3/b43-27+,44-28+
InChIKeyFNEDBTDKFXTVJU-GCQSSKKOSA-N
MW609.60 g/mol
LogP12.55
Rot. Bonds7

About 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine

2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine (PubChem CID 20789186) has the molecular formula C40H30Cl2N2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine
PubChem CID20789186
Molecular FormulaC40H30Cl2N2
Molecular Weight609.60 g/mol
Exact Mass608.18
IUPAC Name2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine
SMILESCC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C40H30Cl2N2/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30/h3-26H,1-2H3/b43-27+,44-28+
InChIKeyFNEDBTDKFXTVJU-GCQSSKKOSA-N
XLogP12.55
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine
CID 20789209
(Z)-N-[2-chloro-4-[[3-chloro-4-[[(E)-3-phenylprop-2-enylidene]amino]phenyl]methyl]phenyl]-3-phenylprop-2-en-1-imine
CID 54600421
N,N'-Dibenzylidene-3,3'-dichlorobenzidine
CID 634720
N-(2-Chlorophenyl)-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-imine
CID 53424493
2-N,3-N-bis(2,6-dibenzhydryl-4-methylphenyl)butane-2,3-diimine
CID 102436857
4-Chloro-2,6-bis((3-chlorophenyl)(phenyl)methyl)aniline
CID 129733062
N,N'-bis[3-amino-2-phenyl-1h-inden-1-ylidene]-3,3'-dichlorobiphenyl-4,4'-diamine
CID 129766507
2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine
CID 132966461
2-N,4-N-bis(2,6-dibenzhydryl-4-methylphenyl)pentane-2,4-diimine
CID 139142477
2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine
CID 139239312
bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel
CID 139239313
2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel
CID 139240967

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine (CID 20789186) is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine is CC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine?
The InChIKey is FNEDBTDKFXTVJU-GCQSSKKOSA-N. The full InChI is InChI=1S/C40H30Cl2N2/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30/h3-26H,1-2H3/b43-27+,44-28+.
What are the key properties of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine?
2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine has a molecular weight of 609.60 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine is sourced from PubChem (CID 20789186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).