2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine

C48H48N2 — CID 101105099

IUPAC2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1)/C(C)=N/c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C48H48N2/c1-29-17-30(2)22-39(21-29)43-13-11-14-44(40-23-31(3)18-32(4)24-40)47(43)49-37(9)38(10)50-48-45(41-25-33(5)19-34(6)26-41)15-12-16-46(48)42-27-35(7)20-36(8)28-42/h11-28H,1-10H3/b49-37+,50-38+
InChIKeyAFARMAKHJAMLGA-RLJCTPROSA-N
MW652.93 g/mol
LogP13.71
Rot. Bonds7

About 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine (PubChem CID 101105099) has the molecular formula C48H48N2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine
PubChem CID101105099
Molecular FormulaC48H48N2
Molecular Weight652.93 g/mol
Exact Mass652.38
IUPAC Name2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1)/C(C)=N/c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1
InChIInChI=1S/C48H48N2/c1-29-17-30(2)22-39(21-29)43-13-11-14-44(40-23-31(3)18-32(4)24-40)47(43)49-37(9)38(10)50-48-45(41-25-33(5)19-34(6)26-41)15-12-16-46(48)42-27-35(7)20-36(8)28-42/h11-28H,1-10H3/b49-37+,50-38+
InChIKeyAFARMAKHJAMLGA-RLJCTPROSA-N
XLogP13.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 513.71
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[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine
CID 11170198
1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
3-(3,5-dimethylphenyl)-2-methylaniline
CID 107626341
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
CID 59114907
1-(3,5-dimethylphenyl)-6-methylnaphthalene
CID 140744317
2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-dibromo-6-(4-methylphenyl)phenyl]butane-2,3-diimine
CID 21028027
2-[2-(3,5-dimethylphenyl)-4-methylphenyl]phenol
CID 174881906
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
1,8-bis(3,5-dimethylphenyl)-10-(2-phenylphenyl)anthracene;ethane;methane
CID 142384733
1-(3,5-dimethylphenyl)perylene
CID 20517158

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine (CID 101105099) is 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine is CC(=N\c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1)/C(C)=N/c1c(-c2cc(C)cc(C)c2)cccc1-c1cc(C)cc(C)c1.
What is the InChIKey of 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine?
The InChIKey is AFARMAKHJAMLGA-RLJCTPROSA-N. The full InChI is InChI=1S/C48H48N2/c1-29-17-30(2)22-39(21-29)43-13-11-14-44(40-23-31(3)18-32(4)24-40)47(43)49-37(9)38(10)50-48-45(41-25-33(5)19-34(6)26-41)15-12-16-46(48)42-27-35(7)20-36(8)28-42/h11-28H,1-10H3/b49-37+,50-38+.
What are the key properties of 2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine has a molecular weight of 652.93 g/mol, XLogP of 13.71, 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[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 101105099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).