4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)

C28H22Cl2N6O2 — CID 139045375

IUPAC4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)
SMILESOc1cc(O)c(Cl)cc1Cl.c1ccc(/N=N/c2ccncc2)cc1.c1ccc(/N=N/c2ccncc2)cc1
InChIInChI=1S/2C11H9N3.C6H4Cl2O2/c2*1-2-4-10(5-3-1)13-14-11-6-8-12-9-7-11;7-3-1-4(8)6(10)2-5(3)9/h2*1-9H;1-2,9-10H/b2*14-13+;
InChIKeyQOYPWBYLOLUYDW-FZHLCEHXSA-N
MW545.43 g/mol
LogP9.40
Rot. Bonds4

About 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)

4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene) (PubChem CID 139045375) has the molecular formula C28H22Cl2N6O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene).

Molecular Properties

Compound Name4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)
PubChem CID139045375
Molecular FormulaC28H22Cl2N6O2
Molecular Weight545.43 g/mol
Exact Mass544.12
IUPAC Name4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)
SMILESOc1cc(O)c(Cl)cc1Cl.c1ccc(/N=N/c2ccncc2)cc1.c1ccc(/N=N/c2ccncc2)cc1
InChIInChI=1S/2C11H9N3.C6H4Cl2O2/c2*1-2-4-10(5-3-1)13-14-11-6-8-12-9-7-11;7-3-1-4(8)6(10)2-5(3)9/h2*1-9H;1-2,9-10H/b2*14-13+;
InChIKeyQOYPWBYLOLUYDW-FZHLCEHXSA-N
XLogP9.40
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)?
The IUPAC name of 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene) (CID 139045375) is 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene).
What is the SMILES notation for 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)?
The canonical SMILES for 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene) is Oc1cc(O)c(Cl)cc1Cl.c1ccc(/N=N/c2ccncc2)cc1.c1ccc(/N=N/c2ccncc2)cc1.
What is the InChIKey of 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)?
The InChIKey is QOYPWBYLOLUYDW-FZHLCEHXSA-N. The full InChI is InChI=1S/2C11H9N3.C6H4Cl2O2/c2*1-2-4-10(5-3-1)13-14-11-6-8-12-9-7-11;7-3-1-4(8)6(10)2-5(3)9/h2*1-9H;1-2,9-10H/b2*14-13+;.
What are the key properties of 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene)?
4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene) has a molecular weight of 545.43 g/mol, XLogP of 9.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichlorobenzene-1,3-diol;bis(phenyl(pyridin-4-yl)diazene) is sourced from PubChem (CID 139045375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).