CID 158731260

C217H244BClF18LiN20O30Si3 — CID 158731260

IUPAC—
SMILESC.C.CC(C)(C)OC(=O)Nc1ccc(-c2nc3ccccc3cc2C(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2nc3ccccc3cc2C(=O)O)cc1.CC(C)(C)OC(=O)Nc1ccc(O[B]O)cc1.CC(C)(C)OC(=O)Nc1ccc([C@@H]2Nc3ccccc3C[C@@H]2C(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c2)cc1.CC(C)(C)[Si](C)(C)OCc1ccc(N)cc1C(F)(F)F.COC(=O)c1cc2ccccc2nc1-c1ccc(NC(=O)OC(C)(C)C)cc1.COC(=O)c1cc2ccccc2nc1Cl.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3N[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc3ccccc3nc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C35H44F3N3O4Si.C35H40F3N3O4Si.C29H30F3N3O3.C29H26F3N3O3.C22H22N2O4.C21H20N2O4.C14H22F3NOSi.C11H15BNO4.C11H8ClNO2.C8H8F3N.2CH4.Li.H2O/c2*1-33(2,3)45-32(43)40-25-16-13-22(14-17-25)30-27(19-23-11-9-10-12-29(23)41-30)31(42)39-26-18-15-24(28(20-26)35(36,37)38)21-44-46(7,8)34(4,5)6;2*1-17-9-12-21(16-23(17)29(30,31)32)33-26(36)22-15-19-7-5-6-8-24(19)35-25(22)18-10-13-20(14-11-18)34-27(37)38-28(2,3)4;1-22(2,3)28-21(26)23-16-11-9-14(10-12-16)19-17(20(25)27-4)13-15-7-5-6-8-18(15)24-19;1-21(2,3)27-20(26)22-15-10-8-13(9-11-15)18-16(19(24)25)12-14-6-4-5-7-17(14)23-18;1-13(2,3)20(4,5)19-9-10-6-7-11(18)8-12(10)14(15,16)17;1-11(2,3)16-10(14)13-8-4-6-9(7-5-8)17-12-15;1-15-11(14)8-6-7-4-2-3-5-9(7)13-10(8)12;1-5-2-3-6(12)4-7(5)8(9,10)11;;;;/h9-18,20,27,30,41H,19,21H2,1-8H3,(H,39,42)(H,40,43);9-20H,21H2,1-8H3,(H,39,42)(H,40,43);5-14,16,22,25,35H,15H2,1-4H3,(H,33,36)(H,34,37);5-16H,1-4H3,(H,33,36)(H,34,37);5-13H,1-4H3,(H,23,26);4-12H,1-3H3,(H,22,26)(H,24,25);6-8H,9,18H2,1-5H3;4-7,15H,1-3H3,(H,13,14);2-6H,1H3;2-4H,12H2,1H3;2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t27-,30-;;22-,25-;;;;;;;;;;;/m0.0.........../s1
InChIKeyLRAZKEROZQXXID-GVFNWPEOSA-M
MW4091.88 g/mol
LogP54.83
Rot. Bonds35

About CID 158731260

CID 158731260 (PubChem CID 158731260) has the molecular formula C217H244BClF18LiN20O30Si3 and a molecular weight of 4091.88 g/mol.

Molecular Properties

Compound NameCID 158731260
PubChem CID158731260
Molecular FormulaC217H244BClF18LiN20O30Si3
Molecular Weight4091.88 g/mol
Exact Mass4088.71
IUPAC Name—
SMILESC.C.CC(C)(C)OC(=O)Nc1ccc(-c2nc3ccccc3cc2C(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2nc3ccccc3cc2C(=O)O)cc1.CC(C)(C)OC(=O)Nc1ccc(O[B]O)cc1.CC(C)(C)OC(=O)Nc1ccc([C@@H]2Nc3ccccc3C[C@@H]2C(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c2)cc1.CC(C)(C)[Si](C)(C)OCc1ccc(N)cc1C(F)(F)F.COC(=O)c1cc2ccccc2nc1-c1ccc(NC(=O)OC(C)(C)C)cc1.COC(=O)c1cc2ccccc2nc1Cl.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3N[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc3ccccc3nc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C35H44F3N3O4Si.C35H40F3N3O4Si.C29H30F3N3O3.C29H26F3N3O3.C22H22N2O4.C21H20N2O4.C14H22F3NOSi.C11H15BNO4.C11H8ClNO2.C8H8F3N.2CH4.Li.H2O/c2*1-33(2,3)45-32(43)40-25-16-13-22(14-17-25)30-27(19-23-11-9-10-12-29(23)41-30)31(42)39-26-18-15-24(28(20-26)35(36,37)38)21-44-46(7,8)34(4,5)6;2*1-17-9-12-21(16-23(17)29(30,31)32)33-26(36)22-15-19-7-5-6-8-24(19)35-25(22)18-10-13-20(14-11-18)34-27(37)38-28(2,3)4;1-22(2,3)28-21(26)23-16-11-9-14(10-12-16)19-17(20(25)27-4)13-15-7-5-6-8-18(15)24-19;1-21(2,3)27-20(26)22-15-10-8-13(9-11-15)18-16(19(24)25)12-14-6-4-5-7-17(14)23-18;1-13(2,3)20(4,5)19-9-10-6-7-11(18)8-12(10)14(15,16)17;1-11(2,3)16-10(14)13-8-4-6-9(7-5-8)17-12-15;1-15-11(14)8-6-7-4-2-3-5-9(7)13-10(8)12;1-5-2-3-6(12)4-7(5)8(9,10)11;;;;/h9-18,20,27,30,41H,19,21H2,1-8H3,(H,39,42)(H,40,43);9-20H,21H2,1-8H3,(H,39,42)(H,40,43);5-14,16,22,25,35H,15H2,1-4H3,(H,33,36)(H,34,37);5-16H,1-4H3,(H,33,36)(H,34,37);5-13H,1-4H3,(H,23,26);4-12H,1-3H3,(H,22,26)(H,24,25);6-8H,9,18H2,1-5H3;4-7,15H,1-3H3,(H,13,14);2-6H,1H3;2-4H,12H2,1H3;2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t27-,30-;;22-,25-;;;;;;;;;;;/m0.0.........../s1
InChIKeyLRAZKEROZQXXID-GVFNWPEOSA-M
XLogP54.83
TPSA702.31 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004091.88
LogP ≤ 554.83
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

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Frequently Asked Questions

What is the IUPAC name of CID 158731260?
The IUPAC name of CID 158731260 (CID 158731260) is not available.
What is the SMILES notation for CID 158731260?
The canonical SMILES for CID 158731260 is C.C.CC(C)(C)OC(=O)Nc1ccc(-c2nc3ccccc3cc2C(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2nc3ccccc3cc2C(=O)O)cc1.CC(C)(C)OC(=O)Nc1ccc(O[B]O)cc1.CC(C)(C)OC(=O)Nc1ccc([C@@H]2Nc3ccccc3C[C@@H]2C(=O)Nc2ccc(CO[Si](C)(C)C(C)(C)C)c(C(F)(F)F)c2)cc1.CC(C)(C)[Si](C)(C)OCc1ccc(N)cc1C(F)(F)F.COC(=O)c1cc2ccccc2nc1-c1ccc(NC(=O)OC(C)(C)C)cc1.COC(=O)c1cc2ccccc2nc1Cl.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3N[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc3ccccc3nc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.[Li+].[OH-].
What is the InChIKey of CID 158731260?
The InChIKey is LRAZKEROZQXXID-GVFNWPEOSA-M. The full InChI is InChI=1S/C35H44F3N3O4Si.C35H40F3N3O4Si.C29H30F3N3O3.C29H26F3N3O3.C22H22N2O4.C21H20N2O4.C14H22F3NOSi.C11H15BNO4.C11H8ClNO2.C8H8F3N.2CH4.Li.H2O/c2*1-33(2,3)45-32(43)40-25-16-13-22(14-17-25)30-27(19-23-11-9-10-12-29(23)41-30)31(42)39-26-18-15-24(28(20-26)35(36,37)38)21-44-46(7,8)34(4,5)6;2*1-17-9-12-21(16-23(17)29(30,31)32)33-26(36)22-15-19-7-5-6-8-24(19)35-25(22)18-10-13-20(14-11-18)34-27(37)38-28(2,3)4;1-22(2,3)28-21(26)23-16-11-9-14(10-12-16)19-17(20(25)27-4)13-15-7-5-6-8-18(15)24-19;1-21(2,3)27-20(26)22-15-10-8-13(9-11-15)18-16(19(24)25)12-14-6-4-5-7-17(14)23-18;1-13(2,3)20(4,5)19-9-10-6-7-11(18)8-12(10)14(15,16)17;1-11(2,3)16-10(14)13-8-4-6-9(7-5-8)17-12-15;1-15-11(14)8-6-7-4-2-3-5-9(7)13-10(8)12;1-5-2-3-6(12)4-7(5)8(9,10)11;;;;/h9-18,20,27,30,41H,19,21H2,1-8H3,(H,39,42)(H,40,43);9-20H,21H2,1-8H3,(H,39,42)(H,40,43);5-14,16,22,25,35H,15H2,1-4H3,(H,33,36)(H,34,37);5-16H,1-4H3,(H,33,36)(H,34,37);5-13H,1-4H3,(H,23,26);4-12H,1-3H3,(H,22,26)(H,24,25);6-8H,9,18H2,1-5H3;4-7,15H,1-3H3,(H,13,14);2-6H,1H3;2-4H,12H2,1H3;2*1H4;;1H2/q;;;;;;;;;;;;+1;/p-1/t27-,30-;;22-,25-;;;;;;;;;;;/m0.0.........../s1.
What are the key properties of CID 158731260?
CID 158731260 has a molecular weight of 4091.88 g/mol, XLogP of 54.83, 35 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158731260 is sourced from PubChem (CID 158731260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).