CID 160995577

C73H91B4Br4Cl3F3N10O21S — CID 160995577

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F.CCOC(=O)c1cn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(Br)cc2c1=O.CN.CN(C)/C=C/C(=O)O.O=C(Cl)c1cc(Br)cnc1F.O=C(O)c1cc(Br)cnc1F.O=S(Cl)Cl.[B]
InChIInChI=1S/C18H23BN2O5.C13H14BrFN2O3.C12H24B2O4.C12H11BrN2O3.C6H2BrClFNO.C6H3BrFNO2.C5H9NO2.CH5N.B.Cl2OS/c1-7-24-16(23)13-10-21(6)15-12(14(13)22)8-11(9-20-15)19-25-17(2,3)18(4,5)26-19;1-4-20-13(19)10(7-17(2)3)11(18)9-5-8(14)6-16-12(9)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-18-12(17)9-6-15(2)11-8(10(9)16)4-7(13)5-14-11;7-3-1-4(5(8)11)6(9)10-2-3;7-3-1-4(6(10)11)5(8)9-2-3;1-6(2)4-3-5(7)8;1-2;;1-4(2)3/h8-10H,7H2,1-6H3;5-7H,4H2,1-3H3;1-8H3;4-6H,3H2,1-2H3;1-2H;1-2H,(H,10,11);3-4H,1-2H3,(H,7,8);2H2,1H3;;/b;10-7-;;;;;4-3+;;;
InChIKeyPAFBCHKMXDUMOP-VRWWFLRZSA-N
MW2002.86 g/mol
LogP12.13
Rot. Bonds15

About CID 160995577

CID 160995577 (PubChem CID 160995577) has the molecular formula C73H91B4Br4Cl3F3N10O21S and a molecular weight of 2002.86 g/mol.

Molecular Properties

Compound NameCID 160995577
PubChem CID160995577
Molecular FormulaC73H91B4Br4Cl3F3N10O21S
Molecular Weight2002.86 g/mol
Exact Mass1997.22
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F.CCOC(=O)c1cn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(Br)cc2c1=O.CN.CN(C)/C=C/C(=O)O.O=C(Cl)c1cc(Br)cnc1F.O=C(O)c1cc(Br)cnc1F.O=S(Cl)Cl.[B]
InChIInChI=1S/C18H23BN2O5.C13H14BrFN2O3.C12H24B2O4.C12H11BrN2O3.C6H2BrClFNO.C6H3BrFNO2.C5H9NO2.CH5N.B.Cl2OS/c1-7-24-16(23)13-10-21(6)15-12(14(13)22)8-11(9-20-15)19-25-17(2,3)18(4,5)26-19;1-4-20-13(19)10(7-17(2)3)11(18)9-5-8(14)6-16-12(9)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-18-12(17)9-6-15(2)11-8(10(9)16)4-7(13)5-14-11;7-3-1-4(5(8)11)6(9)10-2-3;7-3-1-4(6(10)11)5(8)9-2-3;1-6(2)4-3-5(7)8;1-2;;1-4(2)3/h8-10H,7H2,1-6H3;5-7H,4H2,1-3H3;1-8H3;4-6H,3H2,1-2H3;1-2H;1-2H,(H,10,11);3-4H,1-2H3,(H,7,8);2H2,1H3;;/b;10-7-;;;;;4-3+;;;
InChIKeyPAFBCHKMXDUMOP-VRWWFLRZSA-N
XLogP12.13
TPSA401.04 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.86
LogP ≤ 512.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160995577?
The IUPAC name of CID 160995577 (CID 160995577) is not available.
What is the SMILES notation for CID 160995577?
The canonical SMILES for CID 160995577 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(Br)cnc1F.CCOC(=O)c1cn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1=O.CCOC(=O)c1cn(C)c2ncc(Br)cc2c1=O.CN.CN(C)/C=C/C(=O)O.O=C(Cl)c1cc(Br)cnc1F.O=C(O)c1cc(Br)cnc1F.O=S(Cl)Cl.[B].
What is the InChIKey of CID 160995577?
The InChIKey is PAFBCHKMXDUMOP-VRWWFLRZSA-N. The full InChI is InChI=1S/C18H23BN2O5.C13H14BrFN2O3.C12H24B2O4.C12H11BrN2O3.C6H2BrClFNO.C6H3BrFNO2.C5H9NO2.CH5N.B.Cl2OS/c1-7-24-16(23)13-10-21(6)15-12(14(13)22)8-11(9-20-15)19-25-17(2,3)18(4,5)26-19;1-4-20-13(19)10(7-17(2)3)11(18)9-5-8(14)6-16-12(9)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-18-12(17)9-6-15(2)11-8(10(9)16)4-7(13)5-14-11;7-3-1-4(5(8)11)6(9)10-2-3;7-3-1-4(6(10)11)5(8)9-2-3;1-6(2)4-3-5(7)8;1-2;;1-4(2)3/h8-10H,7H2,1-6H3;5-7H,4H2,1-3H3;1-8H3;4-6H,3H2,1-2H3;1-2H;1-2H,(H,10,11);3-4H,1-2H3,(H,7,8);2H2,1H3;;/b;10-7-;;;;;4-3+;;;.
What are the key properties of CID 160995577?
CID 160995577 has a molecular weight of 2002.86 g/mol, XLogP of 12.13, 15 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160995577 is sourced from PubChem (CID 160995577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).