CID 158195016

C122H172B3BrF3N9O24SSi — CID 158195016

IUPAC—
SMILESC=N[Si](C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOS(=O)(=O)C(F)(F)F.CCOc1ccc2c(c1)C1(N=C(N)N(C)O1)C1(CCC(OC)CC1)C2.COC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C2=O.COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O.COC1CCC2(CC1)Cc1ccc(O)cc1/C2=N\C#N.COC1CCC2(CC1)Cc1ccc(O)cc1C21N=C(N)N(C)O1.COC1CCC2(CC1)Cc1ccc(O)cc1C2=O
InChIInChI=1S/C21H29BO4.C19H27N3O3.C17H23N3O3.C16H18N2O2.C15H17BrO2.C15H18O3.C12H24B2O4.C4H11NSi.C3H5F3O3S/c1-19(2)20(3,4)26-22(25-19)15-7-6-14-13-21(18(23)17(14)12-15)10-8-16(24-5)9-11-21;1-4-24-15-6-5-13-12-18(9-7-14(23-3)8-10-18)19(16(13)11-15)21-17(20)22(2)25-19;1-20-15(18)19-17(23-20)14-9-12(21)4-3-11(14)10-16(17)7-5-13(22-2)6-8-16;1-20-13-4-6-16(7-5-13)9-11-2-3-12(19)8-14(11)15(16)18-10-17;2*1-18-12-4-6-15(7-5-12)9-10-2-3-11(16)8-13(10)14(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-6(2,3)4;1-2-9-10(7,8)3(4,5)6/h6-7,12,16H,8-11,13H2,1-5H3;5-6,11,14H,4,7-10,12H2,1-3H3,(H2,20,21);3-4,9,13,21H,5-8,10H2,1-2H3,(H2,18,19);2-3,8,13,19H,4-7,9H2,1H3;2-3,8,12H,4-7,9H2,1H3;2-3,8,12,16H,4-7,9H2,1H3;1-8H3;1H2,2-4H3;2H2,1H3/b;;;18-15+;;;;;
InChIKeyGAFTYDMXEKKKNN-MKDAGHHXSA-N
MW2378.24 g/mol
LogP21.64
Rot. Bonds13

About CID 158195016

CID 158195016 (PubChem CID 158195016) has the molecular formula C122H172B3BrF3N9O24SSi and a molecular weight of 2378.24 g/mol.

Molecular Properties

Compound NameCID 158195016
PubChem CID158195016
Molecular FormulaC122H172B3BrF3N9O24SSi
Molecular Weight2378.24 g/mol
Exact Mass2376.14
IUPAC Name—
SMILESC=N[Si](C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOS(=O)(=O)C(F)(F)F.CCOc1ccc2c(c1)C1(N=C(N)N(C)O1)C1(CCC(OC)CC1)C2.COC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C2=O.COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O.COC1CCC2(CC1)Cc1ccc(O)cc1/C2=N\C#N.COC1CCC2(CC1)Cc1ccc(O)cc1C21N=C(N)N(C)O1.COC1CCC2(CC1)Cc1ccc(O)cc1C2=O
InChIInChI=1S/C21H29BO4.C19H27N3O3.C17H23N3O3.C16H18N2O2.C15H17BrO2.C15H18O3.C12H24B2O4.C4H11NSi.C3H5F3O3S/c1-19(2)20(3,4)26-22(25-19)15-7-6-14-13-21(18(23)17(14)12-15)10-8-16(24-5)9-11-21;1-4-24-15-6-5-13-12-18(9-7-14(23-3)8-10-18)19(16(13)11-15)21-17(20)22(2)25-19;1-20-15(18)19-17(23-20)14-9-12(21)4-3-11(14)10-16(17)7-5-13(22-2)6-8-16;1-20-13-4-6-16(7-5-13)9-11-2-3-12(19)8-14(11)15(16)18-10-17;2*1-18-12-4-6-15(7-5-12)9-10-2-3-11(16)8-13(10)14(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-6(2,3)4;1-2-9-10(7,8)3(4,5)6/h6-7,12,16H,8-11,13H2,1-5H3;5-6,11,14H,4,7-10,12H2,1-3H3,(H2,20,21);3-4,9,13,21H,5-8,10H2,1-2H3,(H2,18,19);2-3,8,13,19H,4-7,9H2,1H3;2-3,8,12H,4-7,9H2,1H3;2-3,8,12,16H,4-7,9H2,1H3;1-8H3;1H2,2-4H3;2H2,1H3/b;;;18-15+;;;;;
InChIKeyGAFTYDMXEKKKNN-MKDAGHHXSA-N
XLogP21.64
TPSA425.47 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds13
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.24
LogP ≤ 521.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158195016?
The IUPAC name of CID 158195016 (CID 158195016) is not available.
What is the SMILES notation for CID 158195016?
The canonical SMILES for CID 158195016 is C=N[Si](C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOS(=O)(=O)C(F)(F)F.CCOc1ccc2c(c1)C1(N=C(N)N(C)O1)C1(CCC(OC)CC1)C2.COC1CCC2(CC1)Cc1ccc(B3OC(C)(C)C(C)(C)O3)cc1C2=O.COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O.COC1CCC2(CC1)Cc1ccc(O)cc1/C2=N\C#N.COC1CCC2(CC1)Cc1ccc(O)cc1C21N=C(N)N(C)O1.COC1CCC2(CC1)Cc1ccc(O)cc1C2=O.
What is the InChIKey of CID 158195016?
The InChIKey is GAFTYDMXEKKKNN-MKDAGHHXSA-N. The full InChI is InChI=1S/C21H29BO4.C19H27N3O3.C17H23N3O3.C16H18N2O2.C15H17BrO2.C15H18O3.C12H24B2O4.C4H11NSi.C3H5F3O3S/c1-19(2)20(3,4)26-22(25-19)15-7-6-14-13-21(18(23)17(14)12-15)10-8-16(24-5)9-11-21;1-4-24-15-6-5-13-12-18(9-7-14(23-3)8-10-18)19(16(13)11-15)21-17(20)22(2)25-19;1-20-15(18)19-17(23-20)14-9-12(21)4-3-11(14)10-16(17)7-5-13(22-2)6-8-16;1-20-13-4-6-16(7-5-13)9-11-2-3-12(19)8-14(11)15(16)18-10-17;2*1-18-12-4-6-15(7-5-12)9-10-2-3-11(16)8-13(10)14(15)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-6(2,3)4;1-2-9-10(7,8)3(4,5)6/h6-7,12,16H,8-11,13H2,1-5H3;5-6,11,14H,4,7-10,12H2,1-3H3,(H2,20,21);3-4,9,13,21H,5-8,10H2,1-2H3,(H2,18,19);2-3,8,13,19H,4-7,9H2,1H3;2-3,8,12H,4-7,9H2,1H3;2-3,8,12,16H,4-7,9H2,1H3;1-8H3;1H2,2-4H3;2H2,1H3/b;;;18-15+;;;;;.
What are the key properties of CID 158195016?
CID 158195016 has a molecular weight of 2378.24 g/mol, XLogP of 21.64, 13 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158195016 is sourced from PubChem (CID 158195016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).