CID 160525362

C75H64B2Br3Cl11F6N13O19S4 — CID 160525362

IUPAC—
SMILESBrC1CCC1.Cc1cnc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)C1CCC1.Cc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)C1CCC1.Cc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)O.ClB(Cl)Cl.O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3cc(S(=O)(=O)C4CCC4)c(O)cn3)c(Cl)c2)nc1C(F)F.[B].[H]/N=C(/C(=O)NC(N)=O)C(F)F
InChIInChI=1S/C20H16Cl2F2N4O5S.C19H14Cl2F2N4O6S.C16H14BrCl2NO3S.C12H8BrCl2NO3S.C4H7Br.C4H5F2N3O2.BCl3.B/c1-9-8-25-15(7-14(9)34(31,32)11-3-2-4-11)33-17-12(21)5-10(6-13(17)22)28-20(30)26-19(29)16(27-28)18(23)24;20-10-4-8(27-19(30)25-18(29)15(26-27)17(22)23)5-11(21)16(10)33-14-6-13(12(28)7-24-14)34(31,32)9-2-1-3-9;1-9-8-20-15(7-14(9)24(21,22)11-3-2-4-11)23-16-12(18)5-10(17)6-13(16)19;1-6-5-16-11(4-10(6)20(17)18)19-12-8(14)2-7(13)3-9(12)15;5-4-2-1-3-4;5-2(6)1(7)3(10)9-4(8)11;2-1(3)4;/h5-8,11,18H,2-4H2,1H3,(H,26,29,30);4-7,9,17,28H,1-3H2,(H,25,29,30);5-8,11H,2-4H2,1H3;2-5H,1H3,(H,17,18);4H,1-3H2;2,7H,(H3,8,9,10,11);;/b;;;;;7-1+;;
InChIKeyLDLGQLKJICOBOH-GPNIYPLRSA-N
MW2344.98 g/mol
LogP20.49
Rot. Bonds21

About CID 160525362

CID 160525362 (PubChem CID 160525362) has the molecular formula C75H64B2Br3Cl11F6N13O19S4 and a molecular weight of 2344.98 g/mol.

Molecular Properties

Compound NameCID 160525362
PubChem CID160525362
Molecular FormulaC75H64B2Br3Cl11F6N13O19S4
Molecular Weight2344.98 g/mol
Exact Mass2335.75
IUPAC Name—
SMILESBrC1CCC1.Cc1cnc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)C1CCC1.Cc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)C1CCC1.Cc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)O.ClB(Cl)Cl.O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3cc(S(=O)(=O)C4CCC4)c(O)cn3)c(Cl)c2)nc1C(F)F.[B].[H]/N=C(/C(=O)NC(N)=O)C(F)F
InChIInChI=1S/C20H16Cl2F2N4O5S.C19H14Cl2F2N4O6S.C16H14BrCl2NO3S.C12H8BrCl2NO3S.C4H7Br.C4H5F2N3O2.BCl3.B/c1-9-8-25-15(7-14(9)34(31,32)11-3-2-4-11)33-17-12(21)5-10(6-13(17)22)28-20(30)26-19(29)16(27-28)18(23)24;20-10-4-8(27-19(30)25-18(29)15(26-27)17(22)23)5-11(21)16(10)33-14-6-13(12(28)7-24-14)34(31,32)9-2-1-3-9;1-9-8-20-15(7-14(9)24(21,22)11-3-2-4-11)23-16-12(18)5-10(17)6-13(16)19;1-6-5-16-11(4-10(6)20(17)18)19-12-8(14)2-7(13)3-9(12)15;5-4-2-1-3-4;5-2(6)1(7)3(10)9-4(8)11;2-1(3)4;/h5-8,11,18H,2-4H2,1H3,(H,26,29,30);4-7,9,17,28H,1-3H2,(H,25,29,30);5-8,11H,2-4H2,1H3;2-5H,1H3,(H,17,18);4H,1-3H2;2,7H,(H3,8,9,10,11);;/b;;;;;7-1+;;
InChIKeyLDLGQLKJICOBOH-GPNIYPLRSA-N
XLogP20.49
TPSA479.97 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002344.98
LogP ≤ 520.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160525362?
The IUPAC name of CID 160525362 (CID 160525362) is not available.
What is the SMILES notation for CID 160525362?
The canonical SMILES for CID 160525362 is BrC1CCC1.Cc1cnc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)C1CCC1.Cc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)C1CCC1.Cc1cnc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)O.ClB(Cl)Cl.O=c1[nH]c(=O)n(-c2cc(Cl)c(Oc3cc(S(=O)(=O)C4CCC4)c(O)cn3)c(Cl)c2)nc1C(F)F.[B].[H]/N=C(/C(=O)NC(N)=O)C(F)F.
What is the InChIKey of CID 160525362?
The InChIKey is LDLGQLKJICOBOH-GPNIYPLRSA-N. The full InChI is InChI=1S/C20H16Cl2F2N4O5S.C19H14Cl2F2N4O6S.C16H14BrCl2NO3S.C12H8BrCl2NO3S.C4H7Br.C4H5F2N3O2.BCl3.B/c1-9-8-25-15(7-14(9)34(31,32)11-3-2-4-11)33-17-12(21)5-10(6-13(17)22)28-20(30)26-19(29)16(27-28)18(23)24;20-10-4-8(27-19(30)25-18(29)15(26-27)17(22)23)5-11(21)16(10)33-14-6-13(12(28)7-24-14)34(31,32)9-2-1-3-9;1-9-8-20-15(7-14(9)24(21,22)11-3-2-4-11)23-16-12(18)5-10(17)6-13(16)19;1-6-5-16-11(4-10(6)20(17)18)19-12-8(14)2-7(13)3-9(12)15;5-4-2-1-3-4;5-2(6)1(7)3(10)9-4(8)11;2-1(3)4;/h5-8,11,18H,2-4H2,1H3,(H,26,29,30);4-7,9,17,28H,1-3H2,(H,25,29,30);5-8,11H,2-4H2,1H3;2-5H,1H3,(H,17,18);4H,1-3H2;2,7H,(H3,8,9,10,11);;/b;;;;;7-1+;;.
What are the key properties of CID 160525362?
CID 160525362 has a molecular weight of 2344.98 g/mol, XLogP of 20.49, 21 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160525362 is sourced from PubChem (CID 160525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).