CID 160754217

C227H336BBrCl2F22LiN31O37Si5+ — CID 160754217

IUPAC—
SMILESCC.CCOC(=O)C(F)(F)[C@H](O)[C@@H](CC)N(Cc1ccccc1)Cc1ccccc1.CC[C@H]1CC(=O)C(F)(F)[C@@H]1C.CC[C@H]1CC(O)(c2cn([Si](C)(C)C(C)(C)C)c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(=O)[nH]cnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(Cl)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@H](c2c[nH]c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[N+](CC)(CC)Cc1ccccc1.COC(=O)[C@H](C)CO.COC(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.COC(=O)[C@H](N)CO.COc1ncnc2c(Br)cn([Si](C)(C)C(C)(C)C)c12.C[C@@H](C=O)CO[Si](C)(C)C(C)(C)C.C[C@@H](CO)CO[Si](C)(C)C(C)(C)C.Cl.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.O=c1[nH]cnc2c1CC=C2[C@@]1(O)CC(CO)[C@@H](O)C1(F)F.O=c1[nH]cnc2c1CC=C2[C@]1(O)CC(CO)[C@@H](O)C1(F)F.[B].[H-].[Li+]
InChIInChI=1S/C22H27F2NO3.C21H33F2N3O2Si.2C15H19F2N3O.C14H16ClF2N3.C14H17F2N3O.C13H20BrN3OSi.2C13H14F2N2O4.C13H22N.2C12H13F2N3O3.C11H24O3Si.C10H24O2Si.C10H22O2Si.C8H12F2O.C5H10O3.C4H9NO3.C2H6.B.ClH.Li.H/c1-3-19(20(26)22(23,24)21(27)28-4-2)25(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18;1-9-14-10-20(27,21(22,23)13(14)2)15-11-26(29(7,8)19(3,4)5)17-16(15)24-12-25-18(17)28-6;2*1-4-9-5-11(15(16,17)8(9)2)10-6-18-13-12(10)19-7-20-14(13)21-3;1-3-8-4-10(14(16,17)7(8)2)9-5-18-12-11(9)19-6-20-13(12)15;1-3-8-4-10(14(15,16)7(8)2)9-5-17-12-11(9)18-6-19-13(12)20;1-13(2,3)19(5,6)17-7-9(14)10-11(17)12(18-4)16-8-15-10;2*14-13(15)10(19)6(4-18)3-12(13,21)8-2-1-7-9(8)16-5-17-11(7)20;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*13-12(14)7(1-5(3-18)10(12)19)6-2-15-9-8(6)16-4-17-11(9)20;1-9(10(12)13-5)8-14-15(6,7)11(2,3)4;2*1-9(7-11)8-12-13(5,6)10(2,3)4;1-3-6-4-7(11)8(9,10)5(6)2;1-4(3-6)5(7)8-2;1-8-4(7)3(5)2-6;1-2;;;;/h5-14,19-20,26H,3-4,15-16H2,1-2H3;11-14,27H,9-10H2,1-8H3;2*6-9,11,18H,4-5H2,1-3H3;5-8,10,18H,3-4H2,1-2H3;5-8,10,17H,3-4H2,1-2H3,(H,18,19,20);7-8H,1-6H3;2*2,5-6,10,18-19,21H,1,3-4H2,(H,16,17,20);7-11H,4-6,12H2,1-3H3;2*2,4-5,7,10,15,18-19H,1,3H2,(H,16,17,20);9H,8H2,1-7H3;9,11H,7-8H2,1-6H3;7,9H,8H2,1-6H3;5-6H,3-4H2,1-2H3;4,6H,3H2,1-2H3;3,6H,2,5H2,1H3;1-2H3;;1H;;/q;;;;;;;;;+1;;;;;;;;;;;;+1;-1/t19-,20-;13-,14+,20?;8-,9+,11+;8-,9+,11-;2*7-,8+,10+;;6?,10-,12+;6?,10-,12-;;2*5-,7+,10-;3*9-;5-,6+;4-;3-;;;;;/m111111.11.11100111...../s1
InChIKeyDQNKOAGPHUHRNH-SZAFGYBKSA-N
MW4818.31 g/mol
LogP37.85
Rot. Bonds56

About CID 160754217

CID 160754217 (PubChem CID 160754217) has the molecular formula C227H336BBrCl2F22LiN31O37Si5+ and a molecular weight of 4818.31 g/mol.

Molecular Properties

Compound NameCID 160754217
PubChem CID160754217
Molecular FormulaC227H336BBrCl2F22LiN31O37Si5+
Molecular Weight4818.31 g/mol
Exact Mass4813.27
IUPAC Name—
SMILESCC.CCOC(=O)C(F)(F)[C@H](O)[C@@H](CC)N(Cc1ccccc1)Cc1ccccc1.CC[C@H]1CC(=O)C(F)(F)[C@@H]1C.CC[C@H]1CC(O)(c2cn([Si](C)(C)C(C)(C)C)c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(=O)[nH]cnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(Cl)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@H](c2c[nH]c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[N+](CC)(CC)Cc1ccccc1.COC(=O)[C@H](C)CO.COC(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.COC(=O)[C@H](N)CO.COc1ncnc2c(Br)cn([Si](C)(C)C(C)(C)C)c12.C[C@@H](C=O)CO[Si](C)(C)C(C)(C)C.C[C@@H](CO)CO[Si](C)(C)C(C)(C)C.Cl.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.O=c1[nH]cnc2c1CC=C2[C@@]1(O)CC(CO)[C@@H](O)C1(F)F.O=c1[nH]cnc2c1CC=C2[C@]1(O)CC(CO)[C@@H](O)C1(F)F.[B].[H-].[Li+]
InChIInChI=1S/C22H27F2NO3.C21H33F2N3O2Si.2C15H19F2N3O.C14H16ClF2N3.C14H17F2N3O.C13H20BrN3OSi.2C13H14F2N2O4.C13H22N.2C12H13F2N3O3.C11H24O3Si.C10H24O2Si.C10H22O2Si.C8H12F2O.C5H10O3.C4H9NO3.C2H6.B.ClH.Li.H/c1-3-19(20(26)22(23,24)21(27)28-4-2)25(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18;1-9-14-10-20(27,21(22,23)13(14)2)15-11-26(29(7,8)19(3,4)5)17-16(15)24-12-25-18(17)28-6;2*1-4-9-5-11(15(16,17)8(9)2)10-6-18-13-12(10)19-7-20-14(13)21-3;1-3-8-4-10(14(16,17)7(8)2)9-5-18-12-11(9)19-6-20-13(12)15;1-3-8-4-10(14(15,16)7(8)2)9-5-17-12-11(9)18-6-19-13(12)20;1-13(2,3)19(5,6)17-7-9(14)10-11(17)12(18-4)16-8-15-10;2*14-13(15)10(19)6(4-18)3-12(13,21)8-2-1-7-9(8)16-5-17-11(7)20;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*13-12(14)7(1-5(3-18)10(12)19)6-2-15-9-8(6)16-4-17-11(9)20;1-9(10(12)13-5)8-14-15(6,7)11(2,3)4;2*1-9(7-11)8-12-13(5,6)10(2,3)4;1-3-6-4-7(11)8(9,10)5(6)2;1-4(3-6)5(7)8-2;1-8-4(7)3(5)2-6;1-2;;;;/h5-14,19-20,26H,3-4,15-16H2,1-2H3;11-14,27H,9-10H2,1-8H3;2*6-9,11,18H,4-5H2,1-3H3;5-8,10,18H,3-4H2,1-2H3;5-8,10,17H,3-4H2,1-2H3,(H,18,19,20);7-8H,1-6H3;2*2,5-6,10,18-19,21H,1,3-4H2,(H,16,17,20);7-11H,4-6,12H2,1-3H3;2*2,4-5,7,10,15,18-19H,1,3H2,(H,16,17,20);9H,8H2,1-7H3;9,11H,7-8H2,1-6H3;7,9H,8H2,1-6H3;5-6H,3-4H2,1-2H3;4,6H,3H2,1-2H3;3,6H,2,5H2,1H3;1-2H3;;1H;;/q;;;;;;;;;+1;;;;;;;;;;;;+1;-1/t19-,20-;13-,14+,20?;8-,9+,11+;8-,9+,11-;2*7-,8+,10+;;6?,10-,12+;6?,10-,12-;;2*5-,7+,10-;3*9-;5-,6+;4-;3-;;;;;/m111111.11.11100111...../s1
InChIKeyDQNKOAGPHUHRNH-SZAFGYBKSA-N
XLogP37.85
TPSA998.91 Ų
H-Bond Donors27
H-Bond Acceptors56
Rotatable Bonds56
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004818.31
LogP ≤ 537.85
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1056

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Frequently Asked Questions

What is the IUPAC name of CID 160754217?
The IUPAC name of CID 160754217 (CID 160754217) is not available.
What is the SMILES notation for CID 160754217?
The canonical SMILES for CID 160754217 is CC.CCOC(=O)C(F)(F)[C@H](O)[C@@H](CC)N(Cc1ccccc1)Cc1ccccc1.CC[C@H]1CC(=O)C(F)(F)[C@@H]1C.CC[C@H]1CC(O)(c2cn([Si](C)(C)C(C)(C)C)c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(=O)[nH]cnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(Cl)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[C@H]1C[C@H](c2c[nH]c3c(OC)ncnc23)C(F)(F)[C@@H]1C.CC[N+](CC)(CC)Cc1ccccc1.COC(=O)[C@H](C)CO.COC(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.COC(=O)[C@H](N)CO.COc1ncnc2c(Br)cn([Si](C)(C)C(C)(C)C)c12.C[C@@H](C=O)CO[Si](C)(C)C(C)(C)C.C[C@@H](CO)CO[Si](C)(C)C(C)(C)C.Cl.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.O=c1[nH]cnc2c1CC=C2[C@@]1(O)CC(CO)[C@@H](O)C1(F)F.O=c1[nH]cnc2c1CC=C2[C@]1(O)CC(CO)[C@@H](O)C1(F)F.[B].[H-].[Li+].
What is the InChIKey of CID 160754217?
The InChIKey is DQNKOAGPHUHRNH-SZAFGYBKSA-N. The full InChI is InChI=1S/C22H27F2NO3.C21H33F2N3O2Si.2C15H19F2N3O.C14H16ClF2N3.C14H17F2N3O.C13H20BrN3OSi.2C13H14F2N2O4.C13H22N.2C12H13F2N3O3.C11H24O3Si.C10H24O2Si.C10H22O2Si.C8H12F2O.C5H10O3.C4H9NO3.C2H6.B.ClH.Li.H/c1-3-19(20(26)22(23,24)21(27)28-4-2)25(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18;1-9-14-10-20(27,21(22,23)13(14)2)15-11-26(29(7,8)19(3,4)5)17-16(15)24-12-25-18(17)28-6;2*1-4-9-5-11(15(16,17)8(9)2)10-6-18-13-12(10)19-7-20-14(13)21-3;1-3-8-4-10(14(16,17)7(8)2)9-5-18-12-11(9)19-6-20-13(12)15;1-3-8-4-10(14(15,16)7(8)2)9-5-17-12-11(9)18-6-19-13(12)20;1-13(2,3)19(5,6)17-7-9(14)10-11(17)12(18-4)16-8-15-10;2*14-13(15)10(19)6(4-18)3-12(13,21)8-2-1-7-9(8)16-5-17-11(7)20;1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2*13-12(14)7(1-5(3-18)10(12)19)6-2-15-9-8(6)16-4-17-11(9)20;1-9(10(12)13-5)8-14-15(6,7)11(2,3)4;2*1-9(7-11)8-12-13(5,6)10(2,3)4;1-3-6-4-7(11)8(9,10)5(6)2;1-4(3-6)5(7)8-2;1-8-4(7)3(5)2-6;1-2;;;;/h5-14,19-20,26H,3-4,15-16H2,1-2H3;11-14,27H,9-10H2,1-8H3;2*6-9,11,18H,4-5H2,1-3H3;5-8,10,18H,3-4H2,1-2H3;5-8,10,17H,3-4H2,1-2H3,(H,18,19,20);7-8H,1-6H3;2*2,5-6,10,18-19,21H,1,3-4H2,(H,16,17,20);7-11H,4-6,12H2,1-3H3;2*2,4-5,7,10,15,18-19H,1,3H2,(H,16,17,20);9H,8H2,1-7H3;9,11H,7-8H2,1-6H3;7,9H,8H2,1-6H3;5-6H,3-4H2,1-2H3;4,6H,3H2,1-2H3;3,6H,2,5H2,1H3;1-2H3;;1H;;/q;;;;;;;;;+1;;;;;;;;;;;;+1;-1/t19-,20-;13-,14+,20?;8-,9+,11+;8-,9+,11-;2*7-,8+,10+;;6?,10-,12+;6?,10-,12-;;2*5-,7+,10-;3*9-;5-,6+;4-;3-;;;;;/m111111.11.11100111...../s1.
What are the key properties of CID 160754217?
CID 160754217 has a molecular weight of 4818.31 g/mol, XLogP of 37.85, 56 rotatable bonds, 27 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160754217 is sourced from PubChem (CID 160754217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).