CID 158588663

C28H23BBr4N4NaO4S2 — CID 158588663

IUPAC—
SMILESCCc1nc2sccn2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCc1nc2sccn2c1C(O)c1cc(Br)c(O)c(Br)c1.[B].[H-].[Na+]
InChIInChI=1S/C14H12Br2N2O2S.C14H10Br2N2O2S.B.Na.H/c2*1-2-10-11(18-3-4-21-14(18)17-10)12(19)7-5-8(15)13(20)9(16)6-7;;;/h3-6,12,19-20H,2H2,1H3;3-6,20H,2H2,1H3;;;/q;;;+1;-1
InChIKeyQUMBEXXOSJJBJU-UHFFFAOYSA-N
MW897.07 g/mol
LogP5.43
Rot. Bonds6

About CID 158588663

CID 158588663 (PubChem CID 158588663) has the molecular formula C28H23BBr4N4NaO4S2 and a molecular weight of 897.07 g/mol.

Molecular Properties

Compound NameCID 158588663
PubChem CID158588663
Molecular FormulaC28H23BBr4N4NaO4S2
Molecular Weight897.07 g/mol
Exact Mass892.79
IUPAC Name—
SMILESCCc1nc2sccn2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCc1nc2sccn2c1C(O)c1cc(Br)c(O)c(Br)c1.[B].[H-].[Na+]
InChIInChI=1S/C14H12Br2N2O2S.C14H10Br2N2O2S.B.Na.H/c2*1-2-10-11(18-3-4-21-14(18)17-10)12(19)7-5-8(15)13(20)9(16)6-7;;;/h3-6,12,19-20H,2H2,1H3;3-6,20H,2H2,1H3;;;/q;;;+1;-1
InChIKeyQUMBEXXOSJJBJU-UHFFFAOYSA-N
XLogP5.43
TPSA112.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.07
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158588663?
The IUPAC name of CID 158588663 (CID 158588663) is not available.
What is the SMILES notation for CID 158588663?
The canonical SMILES for CID 158588663 is CCc1nc2sccn2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCc1nc2sccn2c1C(O)c1cc(Br)c(O)c(Br)c1.[B].[H-].[Na+].
What is the InChIKey of CID 158588663?
The InChIKey is QUMBEXXOSJJBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2S.C14H10Br2N2O2S.B.Na.H/c2*1-2-10-11(18-3-4-21-14(18)17-10)12(19)7-5-8(15)13(20)9(16)6-7;;;/h3-6,12,19-20H,2H2,1H3;3-6,20H,2H2,1H3;;;/q;;;+1;-1.
What are the key properties of CID 158588663?
CID 158588663 has a molecular weight of 897.07 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158588663 is sourced from PubChem (CID 158588663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).