4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol

C40H48N6O2 — CID 136883501

IUPAC4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
SMILESCCCCCCc1ccc(/N=N/c2ccc(O)c(/C=N/CC/N=C/c3cc(/N=N/c4ccc(CCCCCC)cc4)ccc3O)c2)cc1
InChIInChI=1S/C40H48N6O2/c1-3-5-7-9-11-31-13-17-35(18-14-31)43-45-37-21-23-39(47)33(27-37)29-41-25-26-42-30-34-28-38(22-24-40(34)48)46-44-36-19-15-32(16-20-36)12-10-8-6-4-2/h13-24,27-30,47-48H,3-12,25-26H2,1-2H3/b41-29+,42-30+,45-43+,46-44+
InChIKeyTWKMNSHTSUMSJK-DOUDGZGNSA-N
MW644.86 g/mol
LogP11.71
Rot. Bonds19

About 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol

4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol (PubChem CID 136883501) has the molecular formula C40H48N6O2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol.

Molecular Properties

Compound Name4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
PubChem CID136883501
Molecular FormulaC40H48N6O2
Molecular Weight644.86 g/mol
Exact Mass644.38
IUPAC Name4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
SMILESCCCCCCc1ccc(/N=N/c2ccc(O)c(/C=N/CC/N=C/c3cc(/N=N/c4ccc(CCCCCC)cc4)ccc3O)c2)cc1
InChIInChI=1S/C40H48N6O2/c1-3-5-7-9-11-31-13-17-35(18-14-31)43-45-37-21-23-39(47)33(27-37)29-41-25-26-42-30-34-28-38(22-24-40(34)48)46-44-36-19-15-32(16-20-36)12-10-8-6-4-2/h13-24,27-30,47-48H,3-12,25-26H2,1-2H3/b41-29+,42-30+,45-43+,46-44+
InChIKeyTWKMNSHTSUMSJK-DOUDGZGNSA-N
XLogP11.71
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
CID 136916194
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
CID 136671644
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
CID 136835607
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
bis(4-decylphenyl)diazene
CID 71359462
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
4-decyl-2-[(4-methylphenyl)diazenyl]phenol
CID 4606730
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol?
The IUPAC name of 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol (CID 136883501) is 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol.
What is the SMILES notation for 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol?
The canonical SMILES for 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol is CCCCCCc1ccc(/N=N/c2ccc(O)c(/C=N/CC/N=C/c3cc(/N=N/c4ccc(CCCCCC)cc4)ccc3O)c2)cc1.
What is the InChIKey of 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol?
The InChIKey is TWKMNSHTSUMSJK-DOUDGZGNSA-N. The full InChI is InChI=1S/C40H48N6O2/c1-3-5-7-9-11-31-13-17-35(18-14-31)43-45-37-21-23-39(47)33(27-37)29-41-25-26-42-30-34-28-38(22-24-40(34)48)46-44-36-19-15-32(16-20-36)12-10-8-6-4-2/h13-24,27-30,47-48H,3-12,25-26H2,1-2H3/b41-29+,42-30+,45-43+,46-44+.
What are the key properties of 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol?
4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol has a molecular weight of 644.86 g/mol, XLogP of 11.71, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol is sourced from PubChem (CID 136883501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).