5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine

C74H132N2 — CID 21033674

IUPAC5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cccc(CCCCCCCCCCCCCCC)c1)/C(CCCC)=N/c1cccc(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C74H132N2/c1-5-9-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-66-74(76-72-64-58-62-70(68-72)60-55-52-49-46-43-40-27-24-21-18-15-11-7-3)73(65-12-8-4)75-71-63-57-61-69(67-71)59-54-51-48-45-42-39-26-23-20-17-14-10-6-2/h57-58,61-64,67-68H,5-56,59-60,65-66H2,1-4H3/b75-73+,76-74+
InChIKeyNJIADUUNIDUCPW-SBDKOWOHSA-N
MW1049.88 g/mol
LogP26.76
Rot. Bonds59

About 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine

5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine (PubChem CID 21033674) has the molecular formula C74H132N2 and a molecular weight of 1049.88 g/mol. Its IUPAC name is 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
PubChem CID21033674
Molecular FormulaC74H132N2
Molecular Weight1049.88 g/mol
Exact Mass1049.04
IUPAC Name5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cccc(CCCCCCCCCCCCCCC)c1)/C(CCCC)=N/c1cccc(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C74H132N2/c1-5-9-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-66-74(76-72-64-58-62-70(68-72)60-55-52-49-46-43-40-27-24-21-18-15-11-7-3)73(65-12-8-4)75-71-63-57-61-69(67-71)59-54-51-48-45-42-39-26-23-20-17-14-10-6-2/h57-58,61-64,67-68H,5-56,59-60,65-66H2,1-4H3/b75-73+,76-74+
InChIKeyNJIADUUNIDUCPW-SBDKOWOHSA-N
XLogP26.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds59
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.88
LogP ≤ 526.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
CID 87910718
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
CID 87901192
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
5-N,6-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-5,6-diimine;nickel
CID 87876556
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine (CID 21033674) is 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cccc(CCCCCCCCCCCCCCC)c1)/C(CCCC)=N/c1cccc(CCCCCCCCCCCCCCC)c1.
What is the InChIKey of 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine?
The InChIKey is NJIADUUNIDUCPW-SBDKOWOHSA-N. The full InChI is InChI=1S/C74H132N2/c1-5-9-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-66-74(76-72-64-58-62-70(68-72)60-55-52-49-46-43-40-27-24-21-18-15-11-7-3)73(65-12-8-4)75-71-63-57-61-69(67-71)59-54-51-48-45-42-39-26-23-20-17-14-10-6-2/h57-58,61-64,67-68H,5-56,59-60,65-66H2,1-4H3/b75-73+,76-74+.
What are the key properties of 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine?
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine has a molecular weight of 1049.88 g/mol, XLogP of 26.76, 59 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine is sourced from PubChem (CID 21033674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).