CID 157156422

C42H41BCl2F6N8O9S2U — CID 157156422

IUPAC—
SMILESNS(=O)(=O)c1ccccc1.O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.[2H][B].[H][H].[U]
InChIInChI=1S/C21H18ClF3N4O4S.C15H13ClF3N3O3.C6H7NO2S.BH.U.H2/c22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;7-10(8,9)6-4-2-1-3-5-6;;;/h1-8,12H,9-11,13H2,(H,28,30);1-3,7H,4-6,8H2,(H,23,24);1-5H,(H2,7,8,9);1H;;1H/i;;;1D;;
InChIKeyMKBBZROAYKWLLI-DLWAKCFRSA-N
MW1300.71 g/mol
LogP7.81
Rot. Bonds15

About CID 157156422

CID 157156422 (PubChem CID 157156422) has the molecular formula C42H41BCl2F6N8O9S2U and a molecular weight of 1300.71 g/mol.

Molecular Properties

Compound NameCID 157156422
PubChem CID157156422
Molecular FormulaC42H41BCl2F6N8O9S2U
Molecular Weight1300.71 g/mol
Exact Mass1299.24
IUPAC Name—
SMILESNS(=O)(=O)c1ccccc1.O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.[2H][B].[H][H].[U]
InChIInChI=1S/C21H18ClF3N4O4S.C15H13ClF3N3O3.C6H7NO2S.BH.U.H2/c22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;7-10(8,9)6-4-2-1-3-5-6;;;/h1-8,12H,9-11,13H2,(H,28,30);1-3,7H,4-6,8H2,(H,23,24);1-5H,(H2,7,8,9);1H;;1H/i;;;1D;;
InChIKeyMKBBZROAYKWLLI-DLWAKCFRSA-N
XLogP7.81
TPSA240.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.71
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157156422?
The IUPAC name of CID 157156422 (CID 157156422) is not available.
What is the SMILES notation for CID 157156422?
The canonical SMILES for CID 157156422 is NS(=O)(=O)c1ccccc1.O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.[2H][B].[H][H].[U].
What is the InChIKey of CID 157156422?
The InChIKey is MKBBZROAYKWLLI-DLWAKCFRSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S.C15H13ClF3N3O3.C6H7NO2S.BH.U.H2/c22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;7-10(8,9)6-4-2-1-3-5-6;;;/h1-8,12H,9-11,13H2,(H,28,30);1-3,7H,4-6,8H2,(H,23,24);1-5H,(H2,7,8,9);1H;;1H/i;;;1D;;.
What are the key properties of CID 157156422?
CID 157156422 has a molecular weight of 1300.71 g/mol, XLogP of 7.81, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157156422 is sourced from PubChem (CID 157156422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).