CID 158440336

C67H56BCl3F4N20NaO5S2 — CID 158440336

IUPAC—
SMILESFc1cncc(-c2cc(Cl)n3nccc3n2)c1.NC[C@@H](O)c1c[nH]c2ccccc12.O=Cc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(NC[C@@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S.S.[B].[H-].[Na+]
InChIInChI=1S/C22H19FN6O2.C12H8ClFN4O.C12H6ClFN4O.C11H6ClFN4.C10H12N2O.B.Na.2H2S.H/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;2*13-11-2-10(7-1-9(14)5-15-3-7)17-12-8(6-19)4-16-18(11)12;12-10-4-9(7-3-8(13)6-14-5-7)16-11-1-2-15-17(10)11;11-5-10(13)8-6-12-9-4-2-1-3-7(8)9;;;;;/h1-10,20,25-26,30-31H,11-12H2;1-5,19H,6H2;1-6H;1-6H;1-4,6,10,12-13H,5,11H2;;;2*1H2;/q;;;;;;+1;;;-1/t20-;;;;10-;;;;;/m1...1...../s1
InChIKeyATGIHVCELJPAGI-KLPQGCSTSA-N
MW1501.61 g/mol
LogP8.23
Rot. Bonds13

About CID 158440336

CID 158440336 (PubChem CID 158440336) has the molecular formula C67H56BCl3F4N20NaO5S2 and a molecular weight of 1501.61 g/mol.

Molecular Properties

Compound NameCID 158440336
PubChem CID158440336
Molecular FormulaC67H56BCl3F4N20NaO5S2
Molecular Weight1501.61 g/mol
Exact Mass1499.32
IUPAC Name—
SMILESFc1cncc(-c2cc(Cl)n3nccc3n2)c1.NC[C@@H](O)c1c[nH]c2ccccc12.O=Cc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(NC[C@@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S.S.[B].[H-].[Na+]
InChIInChI=1S/C22H19FN6O2.C12H8ClFN4O.C12H6ClFN4O.C11H6ClFN4.C10H12N2O.B.Na.2H2S.H/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;2*13-11-2-10(7-1-9(14)5-15-3-7)17-12-8(6-19)4-16-18(11)12;12-10-4-9(7-3-8(13)6-14-5-7)16-11-1-2-15-17(10)11;11-5-10(13)8-6-12-9-4-2-1-3-7(8)9;;;;;/h1-10,20,25-26,30-31H,11-12H2;1-5,19H,6H2;1-6H;1-6H;1-4,6,10,12-13H,5,11H2;;;2*1H2;/q;;;;;;+1;;;-1/t20-;;;;10-;;;;;/m1...1...../s1
InChIKeyATGIHVCELJPAGI-KLPQGCSTSA-N
XLogP8.23
TPSA339.94 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.61
LogP ≤ 58.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158440336?
The IUPAC name of CID 158440336 (CID 158440336) is not available.
What is the SMILES notation for CID 158440336?
The canonical SMILES for CID 158440336 is Fc1cncc(-c2cc(Cl)n3nccc3n2)c1.NC[C@@H](O)c1c[nH]c2ccccc12.O=Cc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(Cl)cc(-c3cncc(F)c3)nc12.OCc1cnn2c(NC[C@@H](O)c3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.S.S.[B].[H-].[Na+].
What is the InChIKey of CID 158440336?
The InChIKey is ATGIHVCELJPAGI-KLPQGCSTSA-N. The full InChI is InChI=1S/C22H19FN6O2.C12H8ClFN4O.C12H6ClFN4O.C11H6ClFN4.C10H12N2O.B.Na.2H2S.H/c23-15-5-13(7-24-9-15)19-6-21(29-22(28-19)14(12-30)8-27-29)26-11-20(31)17-10-25-18-4-2-1-3-16(17)18;2*13-11-2-10(7-1-9(14)5-15-3-7)17-12-8(6-19)4-16-18(11)12;12-10-4-9(7-3-8(13)6-14-5-7)16-11-1-2-15-17(10)11;11-5-10(13)8-6-12-9-4-2-1-3-7(8)9;;;;;/h1-10,20,25-26,30-31H,11-12H2;1-5,19H,6H2;1-6H;1-6H;1-4,6,10,12-13H,5,11H2;;;2*1H2;/q;;;;;;+1;;;-1/t20-;;;;10-;;;;;/m1...1...../s1.
What are the key properties of CID 158440336?
CID 158440336 has a molecular weight of 1501.61 g/mol, XLogP of 8.23, 13 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158440336 is sourced from PubChem (CID 158440336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).