N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)

C40H38Cl4Cu2N12 — CID 176648812

IUPACN,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)
SMILESC(C#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1)#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1.Cl[Cu]Cl.Cl[Cu]Cl
InChIInChI=1S/C40H38N12.4ClH.2Cu/c1(3-11-25-41-27-39-31-51(49-47-39)29-33-17-21-37(22-18-33)45-43-35-13-7-5-8-14-35)2-4-12-26-42-28-40-32-52(50-48-40)30-34-19-23-38(24-20-34)46-44-36-15-9-6-10-16-36;;;;;;/h5-10,13-24,31-32,41-42H,11-12,25-30H2;4*1H;;/q;;;;;2*+2/p-4/b45-43+,46-44+;;;;;;
InChIKeyRJXHUSAQDDOOLI-RSEBNOETSA-J
MW955.73 g/mol
LogP10.22
Rot. Bonds16

About N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)

N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper) (PubChem CID 176648812) has the molecular formula C40H38Cl4Cu2N12 and a molecular weight of 955.73 g/mol. Its IUPAC name is N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper).

Molecular Properties

Compound NameN,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)
PubChem CID176648812
Molecular FormulaC40H38Cl4Cu2N12
Molecular Weight955.73 g/mol
Exact Mass952.07
IUPAC NameN,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)
SMILESC(C#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1)#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1.Cl[Cu]Cl.Cl[Cu]Cl
InChIInChI=1S/C40H38N12.4ClH.2Cu/c1(3-11-25-41-27-39-31-51(49-47-39)29-33-17-21-37(22-18-33)45-43-35-13-7-5-8-14-35)2-4-12-26-42-28-40-32-52(50-48-40)30-34-19-23-38(24-20-34)46-44-36-15-9-6-10-16-36;;;;;;/h5-10,13-24,31-32,41-42H,11-12,25-30H2;4*1H;;/q;;;;;2*+2/p-4/b45-43+,46-44+;;;;;;
InChIKeyRJXHUSAQDDOOLI-RSEBNOETSA-J
XLogP10.22
TPSA134.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.73
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper) 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

CID 45483272
CID 45483272
(1S)-2-phenyl-1-[1-[(1S)-2-phenyl-1-[1-[(1S)-2-phenyl-1-[1-[(1S)-2-phenyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]ethyl]triazol-4-yl]ethyl]triazol-4-yl]ethyl]triazol-4-yl]ethanamine
CID 46175144
1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper
CID 144722342
[1-[4-[Tris[4-[4-(aminomethyl)triazol-1-yl]phenyl]methyl]phenyl]triazol-4-yl]methanamine
CID 44521463
N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine
CID 176648813

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)?
The IUPAC name of N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper) (CID 176648812) is N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper).
What is the SMILES notation for N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)?
The canonical SMILES for N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper) is C(C#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1)#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1.Cl[Cu]Cl.Cl[Cu]Cl.
What is the InChIKey of N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)?
The InChIKey is RJXHUSAQDDOOLI-RSEBNOETSA-J. The full InChI is InChI=1S/C40H38N12.4ClH.2Cu/c1(3-11-25-41-27-39-31-51(49-47-39)29-33-17-21-37(22-18-33)45-43-35-13-7-5-8-14-35)2-4-12-26-42-28-40-32-52(50-48-40)30-34-19-23-38(24-20-34)46-44-36-15-9-6-10-16-36;;;;;;/h5-10,13-24,31-32,41-42H,11-12,25-30H2;4*1H;;/q;;;;;2*+2/p-4/b45-43+,46-44+;;;;;;.
What are the key properties of N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)?
N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper) has a molecular weight of 955.73 g/mol, XLogP of 10.22, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper) is sourced from PubChem (CID 176648812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).