4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol

C27H28N2O4 — CID 136601215

IUPAC4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol
SMILESCCCCCCCc1ccc(/N=N/c2c(O)cc(O)c3c(O)c4ccccc4c(O)c23)cc1
InChIInChI=1S/C27H28N2O4/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)28-29-25-22(31)16-21(30)23-24(25)27(33)20-11-8-7-10-19(20)26(23)32/h7-8,10-16,30-33H,2-6,9H2,1H3/b29-28+
InChIKeyZXWJSRNMLHYUQD-ZQHSETAFSA-N
MW444.53 g/mol
LogP7.74
Rot. Bonds8

About 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol

4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol (PubChem CID 136601215) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol.

Molecular Properties

Compound Name4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol
PubChem CID136601215
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol
SMILESCCCCCCCc1ccc(/N=N/c2c(O)cc(O)c3c(O)c4ccccc4c(O)c23)cc1
InChIInChI=1S/C27H28N2O4/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)28-29-25-22(31)16-21(30)23-24(25)27(33)20-11-8-7-10-19(20)26(23)32/h7-8,10-16,30-33H,2-6,9H2,1H3/b29-28+
InChIKeyZXWJSRNMLHYUQD-ZQHSETAFSA-N
XLogP7.74
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-decylphenyl)diazene
CID 71359462
1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one
CID 137203291
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
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-dodecylphenyl)diazenyl]aniline
CID 142720328
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194
(4-fluorophenyl)-(4-octylphenyl)diazene
CID 172555601
4-decyl-2-[(4-methylphenyl)diazenyl]phenol
CID 4606730
4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501
bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
CID 100995300
hexylbenzene;hydrogen peroxide
CID 90001206
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948

Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol?
The IUPAC name of 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol (CID 136601215) is 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol.
What is the SMILES notation for 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol?
The canonical SMILES for 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol is CCCCCCCc1ccc(/N=N/c2c(O)cc(O)c3c(O)c4ccccc4c(O)c23)cc1.
What is the InChIKey of 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol?
The InChIKey is ZXWJSRNMLHYUQD-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)28-29-25-22(31)16-21(30)23-24(25)27(33)20-11-8-7-10-19(20)26(23)32/h7-8,10-16,30-33H,2-6,9H2,1H3/b29-28+.
What are the key properties of 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol?
4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol has a molecular weight of 444.53 g/mol, XLogP of 7.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptylphenyl)diazenyl]anthracene-1,3,9,10-tetrol is sourced from PubChem (CID 136601215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).