benzene-1,3,5-triol;phenazine;hydrate

C30H24N4O4 — CID 139145331

IUPACbenzene-1,3,5-triol;phenazine;hydrate
SMILESO.Oc1cc(O)cc(O)c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.C6H6O3.H2O/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-4-1-5(8)3-6(9)2-4;/h2*1-8H;1-3,7-9H;1H2
InChIKeyXVONTUSPVWFTFA-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.54
Rot. Bonds

About benzene-1,3,5-triol;phenazine;hydrate

benzene-1,3,5-triol;phenazine;hydrate (PubChem CID 139145331) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is benzene-1,3,5-triol;phenazine;hydrate.

Molecular Properties

Compound Namebenzene-1,3,5-triol;phenazine;hydrate
PubChem CID139145331
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Namebenzene-1,3,5-triol;phenazine;hydrate
SMILESO.Oc1cc(O)cc(O)c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.C6H6O3.H2O/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-4-1-5(8)3-6(9)2-4;/h2*1-8H;1-3,7-9H;1H2
InChIKeyXVONTUSPVWFTFA-UHFFFAOYSA-N
XLogP5.54
TPSA143.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

phenazine;silver
CID 175026023
hydron;phenazine
CID 175446889
acridine;dihydrate
CID 172843020
bis(5-methylbenzene-1,3-diol);quinoxaline
CID 139147357
quinoxalino[2,3-b]phenazine-6,13-diol
CID 139171720
phenazine-1,2,3-triol
CID 163378643
acridine
CID 21226281
benzene-1,3,5-triol
CID 359
benzene-1,3,5-triol;1H-benzimidazole
CID 129097298
bis(benzene-1,3-diol);hydrate
CID 174320343
2,3-dimethylpyrazino[2,3-b]phenazine
CID 101041837
acridine;iron
CID 158030240

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-triol;phenazine;hydrate?
The IUPAC name of benzene-1,3,5-triol;phenazine;hydrate (CID 139145331) is benzene-1,3,5-triol;phenazine;hydrate.
What is the SMILES notation for benzene-1,3,5-triol;phenazine;hydrate?
The canonical SMILES for benzene-1,3,5-triol;phenazine;hydrate is O.Oc1cc(O)cc(O)c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of benzene-1,3,5-triol;phenazine;hydrate?
The InChIKey is XVONTUSPVWFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C6H6O3.H2O/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-4-1-5(8)3-6(9)2-4;/h2*1-8H;1-3,7-9H;1H2.
What are the key properties of benzene-1,3,5-triol;phenazine;hydrate?
benzene-1,3,5-triol;phenazine;hydrate has a molecular weight of 504.55 g/mol, XLogP of 5.54, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-triol;phenazine;hydrate is sourced from PubChem (CID 139145331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).