bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene

C36H42N6 — CID 100995300

IUPACbis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
SMILESCCCCc1ccc(/N=N/c2c(C)cc(/N=N/c3cc(C)c(/N=N/c4ccc(CCCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C36H42N6/c1-7-9-11-29-13-17-31(18-14-29)37-41-35-25(3)21-33(22-26(35)4)39-40-34-23-27(5)36(28(6)24-34)42-38-32-19-15-30(16-20-32)12-10-8-2/h13-24H,7-12H2,1-6H3/b40-39+,41-37+,42-38+
InChIKeyAWIUZPPJOBASQL-FEQQBOOHSA-N
MW558.77 g/mol
LogP12.85
Rot. Bonds12

About bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene

bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene (PubChem CID 100995300) has the molecular formula C36H42N6 and a molecular weight of 558.77 g/mol. Its IUPAC name is bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene.

Molecular Properties

Compound Namebis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
PubChem CID100995300
Molecular FormulaC36H42N6
Molecular Weight558.77 g/mol
Exact Mass558.35
IUPAC Namebis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
SMILESCCCCc1ccc(/N=N/c2c(C)cc(/N=N/c3cc(C)c(/N=N/c4ccc(CCCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C36H42N6/c1-7-9-11-29-13-17-31(18-14-29)37-41-35-25(3)21-33(22-26(35)4)39-40-34-23-27(5)36(28(6)24-34)42-38-32-19-15-30(16-20-32)12-10-8-2/h13-24H,7-12H2,1-6H3/b40-39+,41-37+,42-38+
InChIKeyAWIUZPPJOBASQL-FEQQBOOHSA-N
XLogP12.85
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-decylphenyl)diazene
CID 71359462
5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136679491
4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 135976122
4-[(4-butylphenyl)diazenyl]-N-methylaniline
CID 129106039
1-[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970990
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
(4-fluorophenyl)-(4-octylphenyl)diazene
CID 172555601
5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136679492
4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]-N,N-diethylaniline
CID 161300188

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene?
The IUPAC name of bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene (CID 100995300) is bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene.
What is the SMILES notation for bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene?
The canonical SMILES for bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene is CCCCc1ccc(/N=N/c2c(C)cc(/N=N/c3cc(C)c(/N=N/c4ccc(CCCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene?
The InChIKey is AWIUZPPJOBASQL-FEQQBOOHSA-N. The full InChI is InChI=1S/C36H42N6/c1-7-9-11-29-13-17-31(18-14-29)37-41-35-25(3)21-33(22-26(35)4)39-40-34-23-27(5)36(28(6)24-34)42-38-32-19-15-30(16-20-32)12-10-8-2/h13-24H,7-12H2,1-6H3/b40-39+,41-37+,42-38+.
What are the key properties of bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene?
bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene has a molecular weight of 558.77 g/mol, XLogP of 12.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene is sourced from PubChem (CID 100995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).