bis(2,6-dihydroxybenzoic acid);phenazine

C38H28N4O8 — CID 139071227

IUPACbis(2,6-dihydroxybenzoic acid);phenazine
SMILESO=C(O)c1c(O)cccc1O.O=C(O)c1c(O)cccc1O.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.2C7H6O4/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*8-4-2-1-3-5(9)6(4)7(10)11/h2*1-8H;2*1-3,8-9H,(H,10,11)
InChIKeyXGWLKYAKVPUFRL-UHFFFAOYSA-N
MW668.66 g/mol
LogP7.16
Rot. Bonds2

About bis(2,6-dihydroxybenzoic acid);phenazine

bis(2,6-dihydroxybenzoic acid);phenazine (PubChem CID 139071227) has the molecular formula C38H28N4O8 and a molecular weight of 668.66 g/mol. Its IUPAC name is bis(2,6-dihydroxybenzoic acid);phenazine.

Molecular Properties

Compound Namebis(2,6-dihydroxybenzoic acid);phenazine
PubChem CID139071227
Molecular FormulaC38H28N4O8
Molecular Weight668.66 g/mol
Exact Mass668.19
IUPAC Namebis(2,6-dihydroxybenzoic acid);phenazine
SMILESO=C(O)c1c(O)cccc1O.O=C(O)c1c(O)cccc1O.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/2C12H8N2.2C7H6O4/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*8-4-2-1-3-5(9)6(4)7(10)11/h2*1-8H;2*1-3,8-9H,(H,10,11)
InChIKeyXGWLKYAKVPUFRL-UHFFFAOYSA-N
XLogP7.16
TPSA207.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 57.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dihydroxybenzoic acid);phenazine?
The IUPAC name of bis(2,6-dihydroxybenzoic acid);phenazine (CID 139071227) is bis(2,6-dihydroxybenzoic acid);phenazine.
What is the SMILES notation for bis(2,6-dihydroxybenzoic acid);phenazine?
The canonical SMILES for bis(2,6-dihydroxybenzoic acid);phenazine is O=C(O)c1c(O)cccc1O.O=C(O)c1c(O)cccc1O.c1ccc2nc3ccccc3nc2c1.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of bis(2,6-dihydroxybenzoic acid);phenazine?
The InChIKey is XGWLKYAKVPUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.2C7H6O4/c2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*8-4-2-1-3-5(9)6(4)7(10)11/h2*1-8H;2*1-3,8-9H,(H,10,11).
What are the key properties of bis(2,6-dihydroxybenzoic acid);phenazine?
bis(2,6-dihydroxybenzoic acid);phenazine has a molecular weight of 668.66 g/mol, XLogP of 7.16, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dihydroxybenzoic acid);phenazine is sourced from PubChem (CID 139071227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).