2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine

C32H30Cl2N2 — CID 139239312

IUPAC2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1
InChIInChI=1S/C32H30Cl2N2/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26/h5-22H,1-4H3/b35-23+,36-24+
InChIKeyJFIVVZUWYGNVEX-VJTPSNAYSA-N
MW513.51 g/mol
LogP10.18
Rot. Bonds7

About 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine (PubChem CID 139239312) has the molecular formula C32H30Cl2N2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine
PubChem CID139239312
Molecular FormulaC32H30Cl2N2
Molecular Weight513.51 g/mol
Exact Mass512.18
IUPAC Name2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1
InChIInChI=1S/C32H30Cl2N2/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26/h5-22H,1-4H3/b35-23+,36-24+
InChIKeyJFIVVZUWYGNVEX-VJTPSNAYSA-N
XLogP10.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 510.18
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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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine (CID 139239312) is 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine is CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1.
What is the InChIKey of 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine?
The InChIKey is JFIVVZUWYGNVEX-VJTPSNAYSA-N. The full InChI is InChI=1S/C32H30Cl2N2/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26/h5-22H,1-4H3/b35-23+,36-24+.
What are the key properties of 2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine has a molecular weight of 513.51 g/mol, XLogP of 10.18, 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[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 139239312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).