CID 158558372

C89H155B2BrClF8LiN23O13Si3 — CID 158558372

IUPAC—
SMILESCC(C)O.CC(C)OB(OC(C)C)OC(C)C.CC(C)O[B-](OC(C)C)c1cc(C(F)F)nn1COCC[Si](C)(C)C.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(-c3cc(C(F)F)nn3COCC[Si](C)(C)C)nc(N)n2)C1.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cc(C(F)F)[nH]n3)nc(N)n2)C1.C[Si](C)(C)CCOCn1nc(C(F)F)cc1Br.[Li+]
InChIInChI=1S/C24H39F2N7O3Si.C16H31BF2N2O3Si.C14H22ClN5O2.C13H17F2N7.C10H17BrF2N2OSi.C9H21BO3.C3H8O.Li/c1-24(2,3)36-23(34)31(4)16-8-9-32(14-16)20-13-17(28-22(27)29-20)19-12-18(21(25)26)30-33(19)15-35-10-11-37(5,6)7;1-12(2)23-17(24-13(3)4)15-10-14(16(18)19)20-21(15)11-22-8-9-25(5,6)7;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-17-7-2-3-22(6-7)11-5-8(18-13(16)19-11)9-4-10(12(14)15)21-20-9;1-17(2,3)5-4-16-7-15-9(11)6-8(14-15)10(12)13;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3(2)4;/h12-13,16,21H,8-11,14-15H2,1-7H3,(H2,27,28,29);10,12-13,16H,8-9,11H2,1-7H3;7,9H,5-6,8H2,1-4H3,(H2,16,17,18);4-5,7,12,17H,2-3,6H2,1H3,(H,20,21)(H2,16,18,19);6,10H,4-5,7H2,1-3H3;7-9H,1-6H3;3-4H,1-2H3;/q;-1;;;;;;+1/t16-;;9-;7-;;;;/m1.11..../s1
InChIKeyMCPCTELKEYZIBQ-HNTBBEDWSA-N
MW2135.53 g/mol
LogP15.17
Rot. Bonds38

About CID 158558372

CID 158558372 (PubChem CID 158558372) has the molecular formula C89H155B2BrClF8LiN23O13Si3 and a molecular weight of 2135.53 g/mol.

Molecular Properties

Compound NameCID 158558372
PubChem CID158558372
Molecular FormulaC89H155B2BrClF8LiN23O13Si3
Molecular Weight2135.53 g/mol
Exact Mass2133.06
IUPAC Name—
SMILESCC(C)O.CC(C)OB(OC(C)C)OC(C)C.CC(C)O[B-](OC(C)C)c1cc(C(F)F)nn1COCC[Si](C)(C)C.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(-c3cc(C(F)F)nn3COCC[Si](C)(C)C)nc(N)n2)C1.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cc(C(F)F)[nH]n3)nc(N)n2)C1.C[Si](C)(C)CCOCn1nc(C(F)F)cc1Br.[Li+]
InChIInChI=1S/C24H39F2N7O3Si.C16H31BF2N2O3Si.C14H22ClN5O2.C13H17F2N7.C10H17BrF2N2OSi.C9H21BO3.C3H8O.Li/c1-24(2,3)36-23(34)31(4)16-8-9-32(14-16)20-13-17(28-22(27)29-20)19-12-18(21(25)26)30-33(19)15-35-10-11-37(5,6)7;1-12(2)23-17(24-13(3)4)15-10-14(16(18)19)20-21(15)11-22-8-9-25(5,6)7;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-17-7-2-3-22(6-7)11-5-8(18-13(16)19-11)9-4-10(12(14)15)21-20-9;1-17(2,3)5-4-16-7-15-9(11)6-8(14-15)10(12)13;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3(2)4;/h12-13,16,21H,8-11,14-15H2,1-7H3,(H2,27,28,29);10,12-13,16H,8-9,11H2,1-7H3;7,9H,5-6,8H2,1-4H3,(H2,16,17,18);4-5,7,12,17H,2-3,6H2,1H3,(H,20,21)(H2,16,18,19);6,10H,4-5,7H2,1-3H3;7-9H,1-6H3;3-4H,1-2H3;/q;-1;;;;;;+1/t16-;;9-;7-;;;;/m1.11..../s1
InChIKeyMCPCTELKEYZIBQ-HNTBBEDWSA-N
XLogP15.17
TPSA412.44 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002135.53
LogP ≤ 515.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158558372?
The IUPAC name of CID 158558372 (CID 158558372) is not available.
What is the SMILES notation for CID 158558372?
The canonical SMILES for CID 158558372 is CC(C)O.CC(C)OB(OC(C)C)OC(C)C.CC(C)O[B-](OC(C)C)c1cc(C(F)F)nn1COCC[Si](C)(C)C.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(-c3cc(C(F)F)nn3COCC[Si](C)(C)C)nc(N)n2)C1.CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(Cl)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(-c3cc(C(F)F)[nH]n3)nc(N)n2)C1.C[Si](C)(C)CCOCn1nc(C(F)F)cc1Br.[Li+].
What is the InChIKey of CID 158558372?
The InChIKey is MCPCTELKEYZIBQ-HNTBBEDWSA-N. The full InChI is InChI=1S/C24H39F2N7O3Si.C16H31BF2N2O3Si.C14H22ClN5O2.C13H17F2N7.C10H17BrF2N2OSi.C9H21BO3.C3H8O.Li/c1-24(2,3)36-23(34)31(4)16-8-9-32(14-16)20-13-17(28-22(27)29-20)19-12-18(21(25)26)30-33(19)15-35-10-11-37(5,6)7;1-12(2)23-17(24-13(3)4)15-10-14(16(18)19)20-21(15)11-22-8-9-25(5,6)7;1-14(2,3)22-13(21)19(4)9-5-6-20(8-9)11-7-10(15)17-12(16)18-11;1-17-7-2-3-22(6-7)11-5-8(18-13(16)19-11)9-4-10(12(14)15)21-20-9;1-17(2,3)5-4-16-7-15-9(11)6-8(14-15)10(12)13;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3(2)4;/h12-13,16,21H,8-11,14-15H2,1-7H3,(H2,27,28,29);10,12-13,16H,8-9,11H2,1-7H3;7,9H,5-6,8H2,1-4H3,(H2,16,17,18);4-5,7,12,17H,2-3,6H2,1H3,(H,20,21)(H2,16,18,19);6,10H,4-5,7H2,1-3H3;7-9H,1-6H3;3-4H,1-2H3;/q;-1;;;;;;+1/t16-;;9-;7-;;;;/m1.11..../s1.
What are the key properties of CID 158558372?
CID 158558372 has a molecular weight of 2135.53 g/mol, XLogP of 15.17, 38 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158558372 is sourced from PubChem (CID 158558372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).