2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine

C50H52N2 — CID 132966461

IUPAC2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C(C)c2ccccc2)cc(C)cc1C(C)c1ccccc1)/C(C)=N/c1c(C(C)c2ccccc2)cc(C)cc1C(C)c1ccccc1
InChIInChI=1S/C50H52N2/c1-33-29-45(35(3)41-21-13-9-14-22-41)49(46(30-33)36(4)42-23-15-10-16-24-42)51-39(7)40(8)52-50-47(37(5)43-25-17-11-18-26-43)31-34(2)32-48(50)38(6)44-27-19-12-20-28-44/h9-32,35-38H,1-8H3/b51-39+,52-40+
InChIKeyUPRFYYMMFWWDJT-OSIAYSHKSA-N
MW680.98 g/mol
LogP13.80
Rot. Bonds11

About 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine (PubChem CID 132966461) has the molecular formula C50H52N2 and a molecular weight of 680.98 g/mol. Its IUPAC name is 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine
PubChem CID132966461
Molecular FormulaC50H52N2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC Name2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(C(C)c2ccccc2)cc(C)cc1C(C)c1ccccc1)/C(C)=N/c1c(C(C)c2ccccc2)cc(C)cc1C(C)c1ccccc1
InChIInChI=1S/C50H52N2/c1-33-29-45(35(3)41-21-13-9-14-22-41)49(46(30-33)36(4)42-23-15-10-16-24-42)51-39(7)40(8)52-50-47(37(5)43-25-17-11-18-26-43)31-34(2)32-48(50)38(6)44-27-19-12-20-28-44/h9-32,35-38H,1-8H3/b51-39+,52-40+
InChIKeyUPRFYYMMFWWDJT-OSIAYSHKSA-N
XLogP13.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 513.80
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-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine (CID 132966461) is 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine is CC(=N\c1c(C(C)c2ccccc2)cc(C)cc1C(C)c1ccccc1)/C(C)=N/c1c(C(C)c2ccccc2)cc(C)cc1C(C)c1ccccc1.
What is the InChIKey of 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine?
The InChIKey is UPRFYYMMFWWDJT-OSIAYSHKSA-N. The full InChI is InChI=1S/C50H52N2/c1-33-29-45(35(3)41-21-13-9-14-22-41)49(46(30-33)36(4)42-23-15-10-16-24-42)51-39(7)40(8)52-50-47(37(5)43-25-17-11-18-26-43)31-34(2)32-48(50)38(6)44-27-19-12-20-28-44/h9-32,35-38H,1-8H3/b51-39+,52-40+.
What are the key properties of 2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[4-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine has a molecular weight of 680.98 g/mol, XLogP of 13.80, 11 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-methyl-2,6-bis(1-phenylethyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 132966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).