CID 158588241

C32H26BBr10FKNaO11P — CID 158588241

IUPAC—
SMILESBrCBr.BrCc1cc(Br)cc2c1OCO2.BrP(Br)Br.O=Cc1cc(Br)cc(O)c1O.O=Cc1cc(Br)cc2c1OCO2.OCc1cc(Br)cc2c1OCO2.[B].[F-].[H-].[K+].[Na+]
InChIInChI=1S/C8H6Br2O2.C8H7BrO3.C8H5BrO3.C7H5BrO3.CH2Br2.B.Br3P.FH.K.Na.H/c9-3-5-1-6(10)2-7-8(5)12-4-11-7;2*9-6-1-5(3-10)8-7(2-6)11-4-12-8;8-5-1-4(3-9)7(11)6(10)2-5;2-1-3;;1-4(2)3;;;;/h1-2H,3-4H2;1-2,10H,3-4H2;1-3H,4H2;1-3,10-11H;1H2;;;1H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyNNSSFTDQLZRLBM-UHFFFAOYSA-M
MW1508.46 g/mol
LogP4.28
Rot. Bonds4

About CID 158588241

CID 158588241 (PubChem CID 158588241) has the molecular formula C32H26BBr10FKNaO11P and a molecular weight of 1508.46 g/mol.

Molecular Properties

Compound NameCID 158588241
PubChem CID158588241
Molecular FormulaC32H26BBr10FKNaO11P
Molecular Weight1508.46 g/mol
Exact Mass1498.27
IUPAC Name—
SMILESBrCBr.BrCc1cc(Br)cc2c1OCO2.BrP(Br)Br.O=Cc1cc(Br)cc(O)c1O.O=Cc1cc(Br)cc2c1OCO2.OCc1cc(Br)cc2c1OCO2.[B].[F-].[H-].[K+].[Na+]
InChIInChI=1S/C8H6Br2O2.C8H7BrO3.C8H5BrO3.C7H5BrO3.CH2Br2.B.Br3P.FH.K.Na.H/c9-3-5-1-6(10)2-7-8(5)12-4-11-7;2*9-6-1-5(3-10)8-7(2-6)11-4-12-8;8-5-1-4(3-9)7(11)6(10)2-5;2-1-3;;1-4(2)3;;;;/h1-2H,3-4H2;1-2,10H,3-4H2;1-3H,4H2;1-3,10-11H;1H2;;;1H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyNNSSFTDQLZRLBM-UHFFFAOYSA-M
XLogP4.28
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158588241?
The IUPAC name of CID 158588241 (CID 158588241) is not available.
What is the SMILES notation for CID 158588241?
The canonical SMILES for CID 158588241 is BrCBr.BrCc1cc(Br)cc2c1OCO2.BrP(Br)Br.O=Cc1cc(Br)cc(O)c1O.O=Cc1cc(Br)cc2c1OCO2.OCc1cc(Br)cc2c1OCO2.[B].[F-].[H-].[K+].[Na+].
What is the InChIKey of CID 158588241?
The InChIKey is NNSSFTDQLZRLBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Br2O2.C8H7BrO3.C8H5BrO3.C7H5BrO3.CH2Br2.B.Br3P.FH.K.Na.H/c9-3-5-1-6(10)2-7-8(5)12-4-11-7;2*9-6-1-5(3-10)8-7(2-6)11-4-12-8;8-5-1-4(3-9)7(11)6(10)2-5;2-1-3;;1-4(2)3;;;;/h1-2H,3-4H2;1-2,10H,3-4H2;1-3H,4H2;1-3,10-11H;1H2;;;1H;;;/q;;;;;;;;2*+1;-1/p-1.
What are the key properties of CID 158588241?
CID 158588241 has a molecular weight of 1508.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158588241 is sourced from PubChem (CID 158588241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).