2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine

C56H64N2 — CID 11170198

IUPAC2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1)/C(C)=N/c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C56H64N2/c1-37(57-51-47(39-21-29-43(30-22-39)53(3,4)5)17-15-18-48(51)40-23-31-44(32-24-40)54(6,7)8)38(2)58-52-49(41-25-33-45(34-26-41)55(9,10)11)19-16-20-50(52)42-27-35-46(36-28-42)56(12,13)14/h15-36H,1-14H3/b57-37+,58-38+
InChIKeyZTXHSUWQFPYEDD-WRVBFVOHSA-N
MW765.14 g/mol
LogP16.43
Rot. Bonds7

About 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine

2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine (PubChem CID 11170198) has the molecular formula C56H64N2 and a molecular weight of 765.14 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine
PubChem CID11170198
Molecular FormulaC56H64N2
Molecular Weight765.14 g/mol
Exact Mass764.51
IUPAC Name2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1)/C(C)=N/c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C56H64N2/c1-37(57-51-47(39-21-29-43(30-22-39)53(3,4)5)17-15-18-48(51)40-23-31-44(32-24-40)54(6,7)8)38(2)58-52-49(41-25-33-45(34-26-41)55(9,10)11)19-16-20-50(52)42-27-35-46(36-28-42)56(12,13)14/h15-36H,1-14H3/b57-37+,58-38+
InChIKeyZTXHSUWQFPYEDD-WRVBFVOHSA-N
XLogP16.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.14
LogP ≤ 516.43
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;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139117910
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
1-tert-butyl-4-(2-iodophenyl)benzene
CID 22914033
2-(4-tert-butylphenyl)benzenethiol
CID 22566543
[2-(4-tert-butylphenyl)phenyl]phosphane
CID 58067255
1-bromo-2,3-bis(4-tert-butylphenyl)benzene
CID 141112588
N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 23542305
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)aniline
CID 177078236
7-(4-tert-butylphenyl)-1H-indene
CID 91144251
[6-(4-tert-butylphenyl)-2-pyridinyl]methanol
CID 22566603
1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene
CID 70653135

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine (CID 11170198) is 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine is CC(=N\c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1)/C(C)=N/c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine?
The InChIKey is ZTXHSUWQFPYEDD-WRVBFVOHSA-N. The full InChI is InChI=1S/C56H64N2/c1-37(57-51-47(39-21-29-43(30-22-39)53(3,4)5)17-15-18-48(51)40-23-31-44(32-24-40)54(6,7)8)38(2)58-52-49(41-25-33-45(34-26-41)55(9,10)11)19-16-20-50(52)42-27-35-46(36-28-42)56(12,13)14/h15-36H,1-14H3/b57-37+,58-38+.
What are the key properties of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine?
2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine has a molecular weight of 765.14 g/mol, XLogP of 16.43, 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(4-tert-butylphenyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 11170198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).