CID 176540259

C150H167BCl7F21K2N27O29S21U- — CID 176540259

IUPAC—
SMILESCCOC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C([O-])=NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CNC(C)(C)C1.Cl.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C=O.O=CO[O-].SSSSSSSSSSSSSSSSSCl.[2H][B].[H-].[H]N=S(=O)(O)c1ccccc1.[K+].[K+].[U]
InChIInChI=1S/2C28H32F3N5O4S.C21H18ClF3N4O4S.C17H17ClF3N3O3.C15H13ClF3N3O3.2C9H11F3N2O.C8H7Cl2NO2.C7H15N.C6H7NO2S.CH2O3.CO2.BH.ClHS17.ClH.2K.U.H/c2*1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31;22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;1-2-26-15(25)11-3-4-12(22-14(11)18)24-9-5-13(23-24)27-10-8-16(6-7-16)17(19,20)21;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;2*10-9(11,12)8(2-3-8)4-6-15-7-1-5-13-14-7;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-6-4-7(2,3)8-5-6;7-10(8,9)6-4-2-1-3-5-6;2-1-4-3;2-1-3;;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;;;/h2*4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37);1-8,12H,9-11,13H2,(H,28,30);3-5,9H,2,6-8,10H2,1H3;1-3,7H,4-6,8H2,(H,23,24);2*1,5H,2-4,6H2,(H,13,14);3-4H,2H2,1H3;6,8H,4-5H2,1-3H3;1-5H,(H2,7,8,9);1,3H;;1H;2H;1H;;;;/q;;;;;;;;;;;;;;;2*+1;;-1/p-2/t2*19-;;;;;;;6-;;;;;;;;;;/m00......0........../s1/i;;;;;;;;;;;;1D;;;;;;
InChIKeyFYBMAMKUMNJOMI-DHOYRIOYSA-L
MW4460.73 g/mol
LogP35.46
Rot. Bonds66

About CID 176540259

CID 176540259 (PubChem CID 176540259) has the molecular formula C150H167BCl7F21K2N27O29S21U- and a molecular weight of 4460.73 g/mol.

Molecular Properties

Compound NameCID 176540259
PubChem CID176540259
Molecular FormulaC150H167BCl7F21K2N27O29S21U-
Molecular Weight4460.73 g/mol
Exact Mass4453.40
IUPAC Name—
SMILESCCOC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C([O-])=NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CNC(C)(C)C1.Cl.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C=O.O=CO[O-].SSSSSSSSSSSSSSSSSCl.[2H][B].[H-].[H]N=S(=O)(O)c1ccccc1.[K+].[K+].[U]
InChIInChI=1S/2C28H32F3N5O4S.C21H18ClF3N4O4S.C17H17ClF3N3O3.C15H13ClF3N3O3.2C9H11F3N2O.C8H7Cl2NO2.C7H15N.C6H7NO2S.CH2O3.CO2.BH.ClHS17.ClH.2K.U.H/c2*1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31;22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;1-2-26-15(25)11-3-4-12(22-14(11)18)24-9-5-13(23-24)27-10-8-16(6-7-16)17(19,20)21;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;2*10-9(11,12)8(2-3-8)4-6-15-7-1-5-13-14-7;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-6-4-7(2,3)8-5-6;7-10(8,9)6-4-2-1-3-5-6;2-1-4-3;2-1-3;;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;;;/h2*4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37);1-8,12H,9-11,13H2,(H,28,30);3-5,9H,2,6-8,10H2,1H3;1-3,7H,4-6,8H2,(H,23,24);2*1,5H,2-4,6H2,(H,13,14);3-4H,2H2,1H3;6,8H,4-5H2,1-3H3;1-5H,(H2,7,8,9);1,3H;;1H;2H;1H;;;;/q;;;;;;;;;;;;;;;2*+1;;-1/p-2/t2*19-;;;;;;;6-;;;;;;;;;;/m00......0........../s1/i;;;;;;;;;;;;1D;;;;;;
InChIKeyFYBMAMKUMNJOMI-DHOYRIOYSA-L
XLogP35.46
TPSA737.51 Ų
H-Bond Donors9
H-Bond Acceptors66
Rotatable Bonds66
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004460.73
LogP ≤ 535.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1066

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Frequently Asked Questions

What is the IUPAC name of CID 176540259?
The IUPAC name of CID 176540259 (CID 176540259) is not available.
What is the SMILES notation for CID 176540259?
The canonical SMILES for CID 176540259 is CCOC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C([O-])=NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CNC(C)(C)C1.Cl.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C=O.O=CO[O-].SSSSSSSSSSSSSSSSSCl.[2H][B].[H-].[H]N=S(=O)(O)c1ccccc1.[K+].[K+].[U].
What is the InChIKey of CID 176540259?
The InChIKey is FYBMAMKUMNJOMI-DHOYRIOYSA-L. The full InChI is InChI=1S/2C28H32F3N5O4S.C21H18ClF3N4O4S.C17H17ClF3N3O3.C15H13ClF3N3O3.2C9H11F3N2O.C8H7Cl2NO2.C7H15N.C6H7NO2S.CH2O3.CO2.BH.ClHS17.ClH.2K.U.H/c2*1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31;22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;1-2-26-15(25)11-3-4-12(22-14(11)18)24-9-5-13(23-24)27-10-8-16(6-7-16)17(19,20)21;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;2*10-9(11,12)8(2-3-8)4-6-15-7-1-5-13-14-7;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-6-4-7(2,3)8-5-6;7-10(8,9)6-4-2-1-3-5-6;2-1-4-3;2-1-3;;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;;;/h2*4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37);1-8,12H,9-11,13H2,(H,28,30);3-5,9H,2,6-8,10H2,1H3;1-3,7H,4-6,8H2,(H,23,24);2*1,5H,2-4,6H2,(H,13,14);3-4H,2H2,1H3;6,8H,4-5H2,1-3H3;1-5H,(H2,7,8,9);1,3H;;1H;2H;1H;;;;/q;;;;;;;;;;;;;;;2*+1;;-1/p-2/t2*19-;;;;;;;6-;;;;;;;;;;/m00......0........../s1/i;;;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 176540259?
CID 176540259 has a molecular weight of 4460.73 g/mol, XLogP of 35.46, 66 rotatable bonds, 9 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176540259 is sourced from PubChem (CID 176540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).