CID 158070598

C42H49BCl2N12O9S2U — CID 158070598

IUPAC—
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(O[C@H]3C[C@@H]4CC[C@@H]3C4)n2)nc1Cl.Cc1nn(C)cc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(O[C@H]3C[C@@H]4CC[C@@H]3C4)n2)nc1Cl.[2H][B].[U]
InChIInChI=1S/C21H23ClN6O4S.C16H16ClN3O3.C5H9N3O2S.BH.U/c1-12-17(11-27(2)24-12)33(30,31)26-21(29)15-5-6-18(23-20(15)22)28-8-7-19(25-28)32-16-10-13-3-4-14(16)9-13;17-15-11(16(21)22)3-4-13(18-15)20-6-5-14(19-20)23-12-8-9-1-2-10(12)7-9;1-4-5(11(6,9)10)3-8(2)7-4;;/h5-8,11,13-14,16H,3-4,9-10H2,1-2H3,(H,26,29);3-6,9-10,12H,1-2,7-8H2,(H,21,22);3H,1-2H3,(H2,6,9,10);1H;/t13-,14-,16+;9-,10-,12+;;;/m11.../s1/i;;;1D;
InChIKeyOIMIULYXGWAUMN-JCZKJHETSA-N
MW1250.82 g/mol
LogP4.56
Rot. Bonds11

About CID 158070598

CID 158070598 (PubChem CID 158070598) has the molecular formula C42H49BCl2N12O9S2U and a molecular weight of 1250.82 g/mol.

Molecular Properties

Compound NameCID 158070598
PubChem CID158070598
Molecular FormulaC42H49BCl2N12O9S2U
Molecular Weight1250.82 g/mol
Exact Mass1249.32
IUPAC Name—
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(O[C@H]3C[C@@H]4CC[C@@H]3C4)n2)nc1Cl.Cc1nn(C)cc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(O[C@H]3C[C@@H]4CC[C@@H]3C4)n2)nc1Cl.[2H][B].[U]
InChIInChI=1S/C21H23ClN6O4S.C16H16ClN3O3.C5H9N3O2S.BH.U/c1-12-17(11-27(2)24-12)33(30,31)26-21(29)15-5-6-18(23-20(15)22)28-8-7-19(25-28)32-16-10-13-3-4-14(16)9-13;17-15-11(16(21)22)3-4-13(18-15)20-6-5-14(19-20)23-12-8-9-1-2-10(12)7-9;1-4-5(11(6,9)10)3-8(2)7-4;;/h5-8,11,13-14,16H,3-4,9-10H2,1-2H3,(H,26,29);3-6,9-10,12H,1-2,7-8H2,(H,21,22);3H,1-2H3,(H2,6,9,10);1H;/t13-,14-,16+;9-,10-,12+;;;/m11.../s1/i;;;1D;
InChIKeyOIMIULYXGWAUMN-JCZKJHETSA-N
XLogP4.56
TPSA276.22 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.82
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 158070598?
The IUPAC name of CID 158070598 (CID 158070598) is not available.
What is the SMILES notation for CID 158070598?
The canonical SMILES for CID 158070598 is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(O[C@H]3C[C@@H]4CC[C@@H]3C4)n2)nc1Cl.Cc1nn(C)cc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(O[C@H]3C[C@@H]4CC[C@@H]3C4)n2)nc1Cl.[2H][B].[U].
What is the InChIKey of CID 158070598?
The InChIKey is OIMIULYXGWAUMN-JCZKJHETSA-N. The full InChI is InChI=1S/C21H23ClN6O4S.C16H16ClN3O3.C5H9N3O2S.BH.U/c1-12-17(11-27(2)24-12)33(30,31)26-21(29)15-5-6-18(23-20(15)22)28-8-7-19(25-28)32-16-10-13-3-4-14(16)9-13;17-15-11(16(21)22)3-4-13(18-15)20-6-5-14(19-20)23-12-8-9-1-2-10(12)7-9;1-4-5(11(6,9)10)3-8(2)7-4;;/h5-8,11,13-14,16H,3-4,9-10H2,1-2H3,(H,26,29);3-6,9-10,12H,1-2,7-8H2,(H,21,22);3H,1-2H3,(H2,6,9,10);1H;/t13-,14-,16+;9-,10-,12+;;;/m11.../s1/i;;;1D;.
What are the key properties of CID 158070598?
CID 158070598 has a molecular weight of 1250.82 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158070598 is sourced from PubChem (CID 158070598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).