CID 167705058

C70H56BCl4F8IN14O6S2 — CID 167705058

IUPAC—
SMILESCS(=O)(=O)Cc1cc(Cl)nc(-c2ccc(F)cc2F)c1.Cn1cc(-c2ccn3c(-c4cc(CS(C)(=O)=O)cc(-c5ccc(F)cc5F)n4)cnc3c2)cn1.Cn1cc(-c2ccn3c(I)cnc3c2)cn1.Nc1cc(Cl)nc(-c2ccc(F)cc2F)c1.Nc1cc(Cl)nc(Cl)c1.O.O.[B]c1ccc(F)cc1F
InChIInChI=1S/C24H19F2N5O2S.C13H10ClF2NO2S.C11H7ClF2N2.C11H9IN4.C6H3BF2.C5H4Cl2N2.2H2O/c1-30-13-17(11-28-30)16-5-6-31-23(12-27-24(31)9-16)22-8-15(14-34(2,32)33)7-21(29-22)19-4-3-18(25)10-20(19)26;1-20(18,19)7-8-4-12(17-13(14)5-8)10-3-2-9(15)6-11(10)16;12-11-5-7(15)4-10(16-11)8-2-1-6(13)3-9(8)14;1-15-7-9(5-14-15)8-2-3-16-10(12)6-13-11(16)4-8;7-5-2-1-4(8)3-6(5)9;6-4-1-3(8)2-5(7)9-4;;/h3-13H,14H2,1-2H3;2-6H,7H2,1H3;1-5H,(H2,15,16);2-7H,1H3;1-3H;1-2H,(H2,8,9);2*1H2
InChIKeyDEFUKCFEAYRURO-UHFFFAOYSA-N
MW1684.96 g/mol
LogP14.19
Rot. Bonds10

About CID 167705058

CID 167705058 (PubChem CID 167705058) has the molecular formula C70H56BCl4F8IN14O6S2 and a molecular weight of 1684.96 g/mol.

Molecular Properties

Compound NameCID 167705058
PubChem CID167705058
Molecular FormulaC70H56BCl4F8IN14O6S2
Molecular Weight1684.96 g/mol
Exact Mass1682.17
IUPAC Name—
SMILESCS(=O)(=O)Cc1cc(Cl)nc(-c2ccc(F)cc2F)c1.Cn1cc(-c2ccn3c(-c4cc(CS(C)(=O)=O)cc(-c5ccc(F)cc5F)n4)cnc3c2)cn1.Cn1cc(-c2ccn3c(I)cnc3c2)cn1.Nc1cc(Cl)nc(-c2ccc(F)cc2F)c1.Nc1cc(Cl)nc(Cl)c1.O.O.[B]c1ccc(F)cc1F
InChIInChI=1S/C24H19F2N5O2S.C13H10ClF2NO2S.C11H7ClF2N2.C11H9IN4.C6H3BF2.C5H4Cl2N2.2H2O/c1-30-13-17(11-28-30)16-5-6-31-23(12-27-24(31)9-16)22-8-15(14-34(2,32)33)7-21(29-22)19-4-3-18(25)10-20(19)26;1-20(18,19)7-8-4-12(17-13(14)5-8)10-3-2-9(15)6-11(10)16;12-11-5-7(15)4-10(16-11)8-2-1-6(13)3-9(8)14;1-15-7-9(5-14-15)8-2-3-16-10(12)6-13-11(16)4-8;7-5-2-1-4(8)3-6(5)9;6-4-1-3(8)2-5(7)9-4;;/h3-13H,14H2,1-2H3;2-6H,7H2,1H3;1-5H,(H2,15,16);2-7H,1H3;1-3H;1-2H,(H2,8,9);2*1H2
InChIKeyDEFUKCFEAYRURO-UHFFFAOYSA-N
XLogP14.19
TPSA305.12 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.96
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167705058?
The IUPAC name of CID 167705058 (CID 167705058) is not available.
What is the SMILES notation for CID 167705058?
The canonical SMILES for CID 167705058 is CS(=O)(=O)Cc1cc(Cl)nc(-c2ccc(F)cc2F)c1.Cn1cc(-c2ccn3c(-c4cc(CS(C)(=O)=O)cc(-c5ccc(F)cc5F)n4)cnc3c2)cn1.Cn1cc(-c2ccn3c(I)cnc3c2)cn1.Nc1cc(Cl)nc(-c2ccc(F)cc2F)c1.Nc1cc(Cl)nc(Cl)c1.O.O.[B]c1ccc(F)cc1F.
What is the InChIKey of CID 167705058?
The InChIKey is DEFUKCFEAYRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2S.C13H10ClF2NO2S.C11H7ClF2N2.C11H9IN4.C6H3BF2.C5H4Cl2N2.2H2O/c1-30-13-17(11-28-30)16-5-6-31-23(12-27-24(31)9-16)22-8-15(14-34(2,32)33)7-21(29-22)19-4-3-18(25)10-20(19)26;1-20(18,19)7-8-4-12(17-13(14)5-8)10-3-2-9(15)6-11(10)16;12-11-5-7(15)4-10(16-11)8-2-1-6(13)3-9(8)14;1-15-7-9(5-14-15)8-2-3-16-10(12)6-13-11(16)4-8;7-5-2-1-4(8)3-6(5)9;6-4-1-3(8)2-5(7)9-4;;/h3-13H,14H2,1-2H3;2-6H,7H2,1H3;1-5H,(H2,15,16);2-7H,1H3;1-3H;1-2H,(H2,8,9);2*1H2.
What are the key properties of CID 167705058?
CID 167705058 has a molecular weight of 1684.96 g/mol, XLogP of 14.19, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167705058 is sourced from PubChem (CID 167705058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).