disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate

C15H10Br4Na2O2 — CID 90473794

IUPACdisodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate
SMILESCC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1.[Na+].[Na+]
InChIInChI=1S/C15H12Br4O2.2Na/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;;/h3-6,20-21H,1-2H3;;/q;2*+1/p-2
InChIKeyAIBSRDJPPMFMBQ-UHFFFAOYSA-L
MW587.84 g/mol
LogP-0.78
Rot. Bonds2

About disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate

disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate (PubChem CID 90473794) has the molecular formula C15H10Br4Na2O2 and a molecular weight of 587.84 g/mol. Its IUPAC name is disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate.

Molecular Properties

Compound Namedisodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate
PubChem CID90473794
Molecular FormulaC15H10Br4Na2O2
Molecular Weight587.84 g/mol
Exact Mass583.72
IUPAC Namedisodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate
SMILESCC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1.[Na+].[Na+]
InChIInChI=1S/C15H12Br4O2.2Na/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;;/h3-6,20-21H,1-2H3;;/q;2*+1/p-2
InChIKeyAIBSRDJPPMFMBQ-UHFFFAOYSA-L
XLogP-0.78
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.84
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate?
The IUPAC name of disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate (CID 90473794) is disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate.
What is the SMILES notation for disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate?
The canonical SMILES for disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate is CC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1.[Na+].[Na+].
What is the InChIKey of disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate?
The InChIKey is AIBSRDJPPMFMBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12Br4O2.2Na/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;;/h3-6,20-21H,1-2H3;;/q;2*+1/p-2.
What are the key properties of disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate?
disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate has a molecular weight of 587.84 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate is sourced from PubChem (CID 90473794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).