2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine

C28H38Cl2N2 — CID 102208627

IUPAC2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C(C)C)cc(Cl)cc1C(C)C)/C(C)=N/c1c(C(C)C)cc(Cl)cc1C(C)C
InChIInChI=1S/C28H38Cl2N2/c1-15(2)23-11-21(29)12-24(16(3)4)27(23)31-19(9)20(10)32-28-25(17(5)6)13-22(30)14-26(28)18(7)8/h11-18H,1-10H3/b31-19+,32-20+
InChIKeyOACWMIRRURUKLD-GKTLAHRSSA-N
MW473.53 g/mol
LogP10.37
Rot. Bonds7

About 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine

2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine (PubChem CID 102208627) has the molecular formula C28H38Cl2N2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
PubChem CID102208627
Molecular FormulaC28H38Cl2N2
Molecular Weight473.53 g/mol
Exact Mass472.24
IUPAC Name2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C(C)C)cc(Cl)cc1C(C)C)/C(C)=N/c1c(C(C)C)cc(Cl)cc1C(C)C
InChIInChI=1S/C28H38Cl2N2/c1-15(2)23-11-21(29)12-24(16(3)4)27(23)31-19(9)20(10)32-28-25(17(5)6)13-22(30)14-26(28)18(7)8/h11-18H,1-10H3/b31-19+,32-20+
InChIKeyOACWMIRRURUKLD-GKTLAHRSSA-N
XLogP10.37
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 510.37
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-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine (CID 102208627) is 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine is CC(=N\c1c(C(C)C)cc(Cl)cc1C(C)C)/C(C)=N/c1c(C(C)C)cc(Cl)cc1C(C)C.
What is the InChIKey of 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
The InChIKey is OACWMIRRURUKLD-GKTLAHRSSA-N. The full InChI is InChI=1S/C28H38Cl2N2/c1-15(2)23-11-21(29)12-24(16(3)4)27(23)31-19(9)20(10)32-28-25(17(5)6)13-22(30)14-26(28)18(7)8/h11-18H,1-10H3/b31-19+,32-20+.
What are the key properties of 2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine has a molecular weight of 473.53 g/mol, XLogP of 10.37, 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-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 102208627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).