CID 159804402

C115H109B4Cl8F40KN37Na4O28PS2- — CID 159804402

IUPAC—
SMILESC1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(F)c(C(F)(F)F)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(C(F)(F)F)cc3nc2Cl)CC1.CB=O.CC(=O)Nc1cc(C(F)(F)F)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C(F)(F)F)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CO.Cl.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1C(F)(F)F.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1C(F)(F)F.Nc1cc(C(F)(F)F)c(F)cc1[N+](=O)[O-].Nc1cc(F)c(C(F)(F)F)cc1N.Nc1ccc(F)c(C(F)(F)F)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.O=c1[nH]c2cc(F)c(C(F)(F)F)cc2[nH]c1=O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C14H14BClF4N4O.C14H14BF4N7O.C13H11F4N7.C9H2Cl2F4N2.C9H6F4N2O3.C9H4F4N2O2.C9H7F4NO.C7H4F4N2O2.C7H6F4N2.C7H5F4N.C6H10O4.C4H9N2.C4H6O3.CH3BO.CN.CH4O.B.Cl3OP.2ClH.K.N3.HNO3.4Na.O4S2.H2O/c1-15(25)24-4-2-23(3-5-24)13-12(16)21-10-6-8(14(18,19)20)9(17)7-11(10)22-13;1-15(27)25-4-2-24(3-5-25)12-13-21-22-23-26(13)11-6-8(14(17,18)19)9(16)7-10(11)20-12;14-8-6-9-10(5-7(8)13(15,16)17)24-12(20-21-22-24)11(19-9)23-3-1-18-2-4-23;10-7-8(11)17-6-2-4(12)3(9(13,14)15)1-5(6)16-7;1-4(16)14-7-2-5(9(11,12)13)6(10)3-8(7)15(17)18;10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6;1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13;8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11;8-4-2-6(13)5(12)1-3(4)7(9,10)11;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3-9-5(7)6(8)10-4-2;1-2-6-4-3-5-1;1-3(5)7-4(2)6;1-2-3;2*1-2;;1-5(2,3)4;;;;1-3-2;2-1(3)4;;;;;1-5(2)6(3)4;/h6-7,25H,2-5H2,1H3;6-7,27H,2-5H2,1H3;5-6,18H,1-4H2;1-2H;2-3H,1H3,(H,14,16);1-2H,(H,14,16)(H,15,17);2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;3-4H2,1-2H3;5H,1-4H2;1-2H3;1H3;;2H,1H3;;;2*1H;;;(H,2,3,4);;;;;;1H2/q;;;;;;;;;;;-1;;;-1;;;;;;+1;-1;;;;2*+1;;/p-1
InChIKeyVGZIHTQIPIVQGL-UHFFFAOYSA-M
MW3770.33 g/mol
LogP15.22
Rot. Bonds11

About CID 159804402

CID 159804402 (PubChem CID 159804402) has the molecular formula C115H109B4Cl8F40KN37Na4O28PS2- and a molecular weight of 3770.33 g/mol.

Molecular Properties

Compound NameCID 159804402
PubChem CID159804402
Molecular FormulaC115H109B4Cl8F40KN37Na4O28PS2-
Molecular Weight3770.33 g/mol
Exact Mass3765.39
IUPAC Name—
SMILESC1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(F)c(C(F)(F)F)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(C(F)(F)F)cc3nc2Cl)CC1.CB=O.CC(=O)Nc1cc(C(F)(F)F)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C(F)(F)F)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CO.Cl.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1C(F)(F)F.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1C(F)(F)F.Nc1cc(C(F)(F)F)c(F)cc1[N+](=O)[O-].Nc1cc(F)c(C(F)(F)F)cc1N.Nc1ccc(F)c(C(F)(F)F)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.O=c1[nH]c2cc(F)c(C(F)(F)F)cc2[nH]c1=O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-]
InChIInChI=1S/C14H14BClF4N4O.C14H14BF4N7O.C13H11F4N7.C9H2Cl2F4N2.C9H6F4N2O3.C9H4F4N2O2.C9H7F4NO.C7H4F4N2O2.C7H6F4N2.C7H5F4N.C6H10O4.C4H9N2.C4H6O3.CH3BO.CN.CH4O.B.Cl3OP.2ClH.K.N3.HNO3.4Na.O4S2.H2O/c1-15(25)24-4-2-23(3-5-24)13-12(16)21-10-6-8(14(18,19)20)9(17)7-11(10)22-13;1-15(27)25-4-2-24(3-5-25)12-13-21-22-23-26(13)11-6-8(14(17,18)19)9(16)7-10(11)20-12;14-8-6-9-10(5-7(8)13(15,16)17)24-12(20-21-22-24)11(19-9)23-3-1-18-2-4-23;10-7-8(11)17-6-2-4(12)3(9(13,14)15)1-5(6)16-7;1-4(16)14-7-2-5(9(11,12)13)6(10)3-8(7)15(17)18;10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6;1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13;8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11;8-4-2-6(13)5(12)1-3(4)7(9,10)11;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3-9-5(7)6(8)10-4-2;1-2-6-4-3-5-1;1-3(5)7-4(2)6;1-2-3;2*1-2;;1-5(2,3)4;;;;1-3-2;2-1(3)4;;;;;1-5(2)6(3)4;/h6-7,25H,2-5H2,1H3;6-7,27H,2-5H2,1H3;5-6,18H,1-4H2;1-2H;2-3H,1H3,(H,14,16);1-2H,(H,14,16)(H,15,17);2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;3-4H2,1-2H3;5H,1-4H2;1-2H3;1H3;;2H,1H3;;;2*1H;;;(H,2,3,4);;;;;;1H2/q;;;;;;;;;;;-1;;;-1;;;;;;+1;-1;;;;2*+1;;/p-1
InChIKeyVGZIHTQIPIVQGL-UHFFFAOYSA-M
XLogP15.22
TPSA967.08 Ų
H-Bond Donors14
H-Bond Acceptors53
Rotatable Bonds11
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003770.33
LogP ≤ 515.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1053

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Frequently Asked Questions

What is the IUPAC name of CID 159804402?
The IUPAC name of CID 159804402 (CID 159804402) is not available.
What is the SMILES notation for CID 159804402?
The canonical SMILES for CID 159804402 is C1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(F)c(C(F)(F)F)cc3n3nnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(C(F)(F)F)cc3nc2Cl)CC1.CB=O.CC(=O)Nc1cc(C(F)(F)F)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C(F)(F)F)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CO.Cl.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1C(F)(F)F.Fc1cc2nc(N3CCNCC3)c3nnnn3c2cc1C(F)(F)F.Nc1cc(C(F)(F)F)c(F)cc1[N+](=O)[O-].Nc1cc(F)c(C(F)(F)F)cc1N.Nc1ccc(F)c(C(F)(F)F)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.O=c1[nH]c2cc(F)c(C(F)(F)F)cc2[nH]c1=O.[B].[C-]#N.[K+].[N-]=[N+]=[N-].[Na+].[Na+].[Na][Na].[OH-].
What is the InChIKey of CID 159804402?
The InChIKey is VGZIHTQIPIVQGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14BClF4N4O.C14H14BF4N7O.C13H11F4N7.C9H2Cl2F4N2.C9H6F4N2O3.C9H4F4N2O2.C9H7F4NO.C7H4F4N2O2.C7H6F4N2.C7H5F4N.C6H10O4.C4H9N2.C4H6O3.CH3BO.CN.CH4O.B.Cl3OP.2ClH.K.N3.HNO3.4Na.O4S2.H2O/c1-15(25)24-4-2-23(3-5-24)13-12(16)21-10-6-8(14(18,19)20)9(17)7-11(10)22-13;1-15(27)25-4-2-24(3-5-25)12-13-21-22-23-26(13)11-6-8(14(17,18)19)9(16)7-10(11)20-12;14-8-6-9-10(5-7(8)13(15,16)17)24-12(20-21-22-24)11(19-9)23-3-1-18-2-4-23;10-7-8(11)17-6-2-4(12)3(9(13,14)15)1-5(6)16-7;1-4(16)14-7-2-5(9(11,12)13)6(10)3-8(7)15(17)18;10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6;1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13;8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11;8-4-2-6(13)5(12)1-3(4)7(9,10)11;8-6-2-1-4(12)3-5(6)7(9,10)11;1-3-9-5(7)6(8)10-4-2;1-2-6-4-3-5-1;1-3(5)7-4(2)6;1-2-3;2*1-2;;1-5(2,3)4;;;;1-3-2;2-1(3)4;;;;;1-5(2)6(3)4;/h6-7,25H,2-5H2,1H3;6-7,27H,2-5H2,1H3;5-6,18H,1-4H2;1-2H;2-3H,1H3,(H,14,16);1-2H,(H,14,16)(H,15,17);2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;3-4H2,1-2H3;5H,1-4H2;1-2H3;1H3;;2H,1H3;;;2*1H;;;(H,2,3,4);;;;;;1H2/q;;;;;;;;;;;-1;;;-1;;;;;;+1;-1;;;;2*+1;;/p-1.
What are the key properties of CID 159804402?
CID 159804402 has a molecular weight of 3770.33 g/mol, XLogP of 15.22, 11 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159804402 is sourced from PubChem (CID 159804402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).