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

C40H38N12 — CID 176648813

IUPACN,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine
SMILESC(C#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1)#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1
InChIInChI=1S/C40H38N12/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/b45-43+,46-44+
InChIKeyOEHNHSQDOAXCMY-MWOVFPFUSA-N
MW686.83 g/mol
LogP7.46
Rot. Bonds16

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

N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine (PubChem CID 176648813) has the molecular formula C40H38N12 and a molecular weight of 686.83 g/mol. Its IUPAC name is N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine
PubChem CID176648813
Molecular FormulaC40H38N12
Molecular Weight686.83 g/mol
Exact Mass686.33
IUPAC NameN,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine
SMILESC(C#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1)#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1
InChIInChI=1S/C40H38N12/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/b45-43+,46-44+
InChIKeyOEHNHSQDOAXCMY-MWOVFPFUSA-N
XLogP7.46
TPSA134.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 57.46
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 with MolForge

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Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 11203363
N-[[5-[5-(anilinomethyl)-3-benzyltriazol-4-yl]-1-benzyltriazol-4-yl]methyl]aniline
CID 16745959
(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propan-1-amine
CID 45483275
CID 45483270
CID 45483270
CID 45483272
CID 45483272
CID 45483274
CID 45483274
1-[(4-Phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole
CID 71740713
4-[1-[(1,3-Diphenylpyrazol-4-yl)methyl]triazol-4-yl]aniline
CID 145965163
4-[[4-(4-Benzyltriazol-1-yl)piperidin-1-yl]methyl]aniline
CID 155545132
1-Benzyl-4-[3-(1-benzyltriazol-4-yl)propyl]triazole
CID 67312697
1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane
CID 101505632

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?
The IUPAC name of N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine (CID 176648813) is N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine.
What is the SMILES notation for N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine?
The canonical SMILES for N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine is C(C#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1)#CCCNCc1cn(Cc2ccc(/N=N/c3ccccc3)cc2)nn1.
What is the InChIKey of N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine?
The InChIKey is OEHNHSQDOAXCMY-MWOVFPFUSA-N. The full InChI is InChI=1S/C40H38N12/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/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?
N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine has a molecular weight of 686.83 g/mol, XLogP of 7.46, 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 is sourced from PubChem (CID 176648813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).