CID 159626564

C157H158BrCl7F23Li2N17O26S4Si2 — CID 159626564

IUPAC—

SMILESC.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CS1)(c1ccccc1)c1ccccc1.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(Cl)nc2=O)CS1)(c1ccccc1)c1ccccc1.NCCCCCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.Nc1ccc(Cl)cc1C(=O)C(F)(F)F.Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCBr)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCNc2nc(=O)n([C@H]3CS[C@@H](CO)O3)cc2F)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCO)(C(F)(F)F)O1.[3H]F.[C-]#CCCCCCC[O-].[Li+].[Li+]

InChIInChI=1S/C25H25ClF4N4O5S.C21H20ClFN2O3SSi.C21H21FN2O4SSi.C17H16BrClF3NO2.C17H18ClF3N2O2.C17H17ClF3NO3.C14H9ClF3NO2.C8H5ClF3NO.C8H10FN3O3S.C8H12O.CH4.FH.2Li/c26-15-7-8-18-16(11-15)24(25(28,29)30,39-23(37)32-18)9-5-3-1-2-4-6-10-31-21-17(27)12-34(22(36)33-21)19-14-40-20(13-35)38-19;1-30(15-8-4-2-5-9-15,16-10-6-3-7-11-16)27-13-19-28-18(14-29-19)25-12-17(23)20(22)24-21(25)26;1-30(15-8-4-2-5-9-15,16-10-6-3-7-11-16)27-13-19-28-18(14-29-19)24-12-17(22)20(25)23-21(24)26;18-10-6-4-2-1-3-5-9-16(17(20,21)22)13-11-12(19)7-8-14(13)23-15(24)25-16;18-12-7-8-14-13(11-12)16(17(19,20)21,25-15(24)23-14)9-5-3-1-2-4-6-10-22;18-12-7-8-14-13(11-12)16(17(19,20)21,25-15(24)22-14)9-5-3-1-2-4-6-10-23;15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5;1-2-3-4-5-6-7-8-9;;;;/h7-8,11-12,19-20,35H,1-4,6,10,13-14H2,(H,32,37)(H,31,33,36);2-12,18-19H,13-14H2,1H3;2-12,18-19H,13-14H2,1H3,(H,23,25,26);7-8,11H,1-4,6,10H2,(H,23,24);7-8,11H,1-4,6,10,22H2,(H,23,24);7-8,11,23H,1-4,6,10H2,(H,22,24);3-4,7-8H,1-2H2,(H,19,20);1-3H,13H2;1,5-6,13H,2-3H2,(H2,10,11,14);3-8H2;1H4;1H;;/q;;;;;;;;;-2;;;2*+1/t19-,20+,24?;2*18-,19+;;;;;;5-,6+;;;;;/m111.....1...../s1/i/hT

InChIKeyHOVQNRUKUQBNOB-OBRVFHTHSA-N

MW3664.44 g/mol

LogP26.86

Rot. Bonds44

About CID 159626564

CID 159626564 (PubChem CID 159626564) has the molecular formula C157H158BrCl7F23Li2N17O26S4Si2 and a molecular weight of 3664.44 g/mol.

Molecular Properties

Compound Name	CID 159626564
PubChem CID	159626564
Molecular Formula	C157H158BrCl7F23Li2N17O26S4Si2
Molecular Weight	3664.44 g/mol
Exact Mass	3657.70
IUPAC Name	—
SMILES	C.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CS1)(c1ccccc1)c1ccccc1.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(Cl)nc2=O)CS1)(c1ccccc1)c1ccccc1.NCCCCCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.Nc1ccc(Cl)cc1C(=O)C(F)(F)F.Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCBr)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCNc2nc(=O)n([C@H]3CS[C@@H](CO)O3)cc2F)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCO)(C(F)(F)F)O1.[3H]F.[C-]#CCCCCCC[O-].[Li+].[Li+]
InChI	InChI=1S/C25H25ClF4N4O5S.C21H20ClFN2O3SSi.C21H21FN2O4SSi.C17H16BrClF3NO2.C17H18ClF3N2O2.C17H17ClF3NO3.C14H9ClF3NO2.C8H5ClF3NO.C8H10FN3O3S.C8H12O.CH4.FH.2Li/c26-15-7-8-18-16(11-15)24(25(28,29)30,39-23(37)32-18)9-5-3-1-2-4-6-10-31-21-17(27)12-34(22(36)33-21)19-14-40-20(13-35)38-19;1-30(15-8-4-2-5-9-15,16-10-6-3-7-11-16)27-13-19-28-18(14-29-19)25-12-17(23)20(22)24-21(25)26;1-30(15-8-4-2-5-9-15,16-10-6-3-7-11-16)27-13-19-28-18(14-29-19)24-12-17(22)20(25)23-21(24)26;18-10-6-4-2-1-3-5-9-16(17(20,21)22)13-11-12(19)7-8-14(13)23-15(24)25-16;18-12-7-8-14-13(11-12)16(17(19,20)21,25-15(24)23-14)9-5-3-1-2-4-6-10-22;18-12-7-8-14-13(11-12)16(17(19,20)21,25-15(24)22-14)9-5-3-1-2-4-6-10-23;15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5;1-2-3-4-5-6-7-8-9;;;;/h7-8,11-12,19-20,35H,1-4,6,10,13-14H2,(H,32,37)(H,31,33,36);2-12,18-19H,13-14H2,1H3;2-12,18-19H,13-14H2,1H3,(H,23,25,26);7-8,11H,1-4,6,10H2,(H,23,24);7-8,11H,1-4,6,10,22H2,(H,23,24);7-8,11,23H,1-4,6,10H2,(H,22,24);3-4,7-8H,1-2H2,(H,19,20);1-3H,13H2;1,5-6,13H,2-3H2,(H2,10,11,14);3-8H2;1H4;1H;;/q;;;;;;;;;-2;;;2+1/t19-,20+,24?;218-,19+;;;;;;5-,6+;;;;;/m111.....1...../s1/i/hT
InChIKey	HOVQNRUKUQBNOB-OBRVFHTHSA-N
XLogP	26.86
TPSA	597.47 Å²
H-Bond Donors	13
H-Bond Acceptors	41
Rotatable Bonds	44
Heavy Atoms	239
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3664.44
LogP ≤ 5	26.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159626564?

The IUPAC name of CID 159626564 (CID 159626564) is not available.

What is the SMILES notation for CID 159626564?

The canonical SMILES for CID 159626564 is C.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CS1)(c1ccccc1)c1ccccc1.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(Cl)nc2=O)CS1)(c1ccccc1)c1ccccc1.NCCCCCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.Nc1ccc(Cl)cc1C(=O)C(F)(F)F.Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCBr)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCNc2nc(=O)n([C@H]3CS[C@@H](CO)O3)cc2F)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCO)(C(F)(F)F)O1.[3H]F.[C-]#CCCCCCC[O-].[Li+].[Li+].

What is the InChIKey of CID 159626564?

The InChIKey is HOVQNRUKUQBNOB-OBRVFHTHSA-N. The full InChI is InChI=1S/C25H25ClF4N4O5S.C21H20ClFN2O3SSi.C21H21FN2O4SSi.C17H16BrClF3NO2.C17H18ClF3N2O2.C17H17ClF3NO3.C14H9ClF3NO2.C8H5ClF3NO.C8H10FN3O3S.C8H12O.CH4.FH.2Li/c26-15-7-8-18-16(11-15)24(25(28,29)30,39-23(37)32-18)9-5-3-1-2-4-6-10-31-21-17(27)12-34(22(36)33-21)19-14-40-20(13-35)38-19;1-30(15-8-4-2-5-9-15,16-10-6-3-7-11-16)27-13-19-28-18(14-29-19)25-12-17(23)20(22)24-21(25)26;1-30(15-8-4-2-5-9-15,16-10-6-3-7-11-16)27-13-19-28-18(14-29-19)24-12-17(22)20(25)23-21(24)26;18-10-6-4-2-1-3-5-9-16(17(20,21)22)13-11-12(19)7-8-14(13)23-15(24)25-16;18-12-7-8-14-13(11-12)16(17(19,20)21,25-15(24)23-14)9-5-3-1-2-4-6-10-22;18-12-7-8-14-13(11-12)16(17(19,20)21,25-15(24)22-14)9-5-3-1-2-4-6-10-23;15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5;1-2-3-4-5-6-7-8-9;;;;/h7-8,11-12,19-20,35H,1-4,6,10,13-14H2,(H,32,37)(H,31,33,36);2-12,18-19H,13-14H2,1H3;2-12,18-19H,13-14H2,1H3,(H,23,25,26);7-8,11H,1-4,6,10H2,(H,23,24);7-8,11H,1-4,6,10,22H2,(H,23,24);7-8,11,23H,1-4,6,10H2,(H,22,24);3-4,7-8H,1-2H2,(H,19,20);1-3H,13H2;1,5-6,13H,2-3H2,(H2,10,11,14);3-8H2;1H4;1H;;/q;;;;;;;;;-2;;;2*+1/t19-,20+,24?;2*18-,19+;;;;;;5-,6+;;;;;/m111.....1...../s1/i/hT.

What are the key properties of CID 159626564?

CID 159626564 has a molecular weight of 3664.44 g/mol, XLogP of 26.86, 44 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159626564 is sourced from PubChem (CID 159626564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Structure

Quick Facts

FormulaC157H158BrCl7F23Li2N17O26S4Si2

Weight3664.44

LogP26.86

TPSA597.47

SMILES

C.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CS1)(c1ccccc1)c1ccccc1.C[Si](OC[C@H]1O[C@@H](n2cc(F)c(Cl)nc2=O)CS1)(c1ccccc1)c1ccccc1.NCCCCCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.Nc1ccc(Cl)cc1C(=O)C(F)(F)F.Nc1nc(=O)n([C@H]2CS[C@@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCBr)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCNc2nc(=O)n([C@H]3CS[C@@H](CO)O3)cc2F)(C(F)(F)F)O1.O=C1Nc2ccc(Cl)cc2C(C#CCCCCCCO)(C(F)(F)F)O1.[3H]F.[C-]#CCCCCCC[O-].[Li+].[Li+]