CID 159845672

C57H59BCl2N14NaO5S2 — CID 159845672

IUPAC—
SMILESCO.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.[B].[H-].[Na+]
InChIInChI=1S/C28H28ClN7O2S.C28H26ClN7O2S.CH4O.B.Na.H/c2*1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-2;;;/h5-17,26,34H,1-4H3,(H,33,37);5-17H,1-4H3,(H,33,37);2H,1H3;;;/q;;;;+1;-1
InChIKeySRYDGCULVDDRDV-UHFFFAOYSA-N
MW1189.03 g/mol
LogP6.87
Rot. Bonds13

About CID 159845672

CID 159845672 (PubChem CID 159845672) has the molecular formula C57H59BCl2N14NaO5S2 and a molecular weight of 1189.03 g/mol.

Molecular Properties

Compound NameCID 159845672
PubChem CID159845672
Molecular FormulaC57H59BCl2N14NaO5S2
Molecular Weight1189.03 g/mol
Exact Mass1187.36
IUPAC Name—
SMILESCO.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.[B].[H-].[Na+]
InChIInChI=1S/C28H28ClN7O2S.C28H26ClN7O2S.CH4O.B.Na.H/c2*1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-2;;;/h5-17,26,34H,1-4H3,(H,33,37);5-17H,1-4H3,(H,33,37);2H,1H3;;;/q;;;;+1;-1
InChIKeySRYDGCULVDDRDV-UHFFFAOYSA-N
XLogP6.87
TPSA232.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.03
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159845672?
The IUPAC name of CID 159845672 (CID 159845672) is not available.
What is the SMILES notation for CID 159845672?
The canonical SMILES for CID 159845672 is CO.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(=NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(NS(=O)C(C)(C)C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.[B].[H-].[Na+].
What is the InChIKey of CID 159845672?
The InChIKey is SRYDGCULVDDRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2S.C28H26ClN7O2S.CH4O.B.Na.H/c2*1-28(2,3)39(38)34-26(19-5-9-22(29)10-6-19)27(37)33-23-11-7-18(8-12-23)25-24-13-20(16-36(24)32-17-30-25)21-14-31-35(4)15-21;1-2;;;/h5-17,26,34H,1-4H3,(H,33,37);5-17H,1-4H3,(H,33,37);2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 159845672?
CID 159845672 has a molecular weight of 1189.03 g/mol, XLogP of 6.87, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159845672 is sourced from PubChem (CID 159845672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).