CID 158540991

C112H131B4Br10Cl7F10KN33Na2O31PS2- — CID 158540991

IUPAC—
SMILESC1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3n3cnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3nc2Cl)CC1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3nc2NN)CC1.CB=O.CC(=O)Nc1cc(F)c(Br)cc1[N+](=O)[O-].CC(=O)Nc1ccc(Br)c(F)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1Br.NN.Nc1cc(F)c(Br)cc1N.Nc1cc(F)c(Br)cc1[N+](=O)[O-].Nc1ccc(Br)c(F)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.O=c1[nH]c2cc(F)c(Br)cc2[nH]c1=O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C14H15BBrFN6O.C13H14BBrClFN4O.C13H17BBrFN6O.C8H2BrCl2FN2.C8H6BrFN2O3.C8H4BrFN2O2.C8H7BrFNO.C7H16O3.C6H4BrFN2O2.C6H6BrFN2.C6H5BrFN.C6H10O4.C4H9N2.C4H6O3.CH3BO.Cl3OP.ClH.K.H4N2.HNO3.2Na.O4S2.H2O/c1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)12-6-9(16)10(17)7-11(12)19-13;1-14(22)21-4-2-20(3-5-21)13-12(16)18-10-6-8(15)9(17)7-11(10)19-13;1-14(23)22-4-2-21(3-5-22)13-12(20-17)18-10-6-8(15)9(16)7-11(10)19-13;9-3-1-5-6(2-4(3)12)14-8(11)7(10)13-5;1-4(13)11-7-3-6(10)5(9)2-8(7)12(14)15;9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5;1-5(12)11-6-2-3-7(9)8(10)4-6;1-4-8-7(9-5-2)10-6-3;7-3-1-6(10(11)12)5(9)2-4(3)8;7-3-1-5(9)6(10)2-4(3)8;7-5-2-1-4(9)3-6(5)8;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;1-5(2,3)4;;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h6-8,24H,2-5H2,1H3;6-7,22H,2-5H2,1H3;6-7,23H,2-5,17H2,1H3,(H,18,20);1-2H;2-3H,1H3,(H,11,13);1-2H,(H,11,13)(H,12,14);2-4H,1H3,(H,11,12);7H,4-6H2,1-3H3;1-2H,9H2;1-2H,9-10H2;1-3H,9H2;3-4H2,1-2H3;5H,1-4H2;1-2H3;1H3;;1H;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;-1;;;;;+1;;;;;;/p-1
InChIKeyFVMKTIZLWQUFIX-UHFFFAOYSA-M
MW3896.10 g/mol
LogP18.90
Rot. Bonds19

About CID 158540991

CID 158540991 (PubChem CID 158540991) has the molecular formula C112H131B4Br10Cl7F10KN33Na2O31PS2- and a molecular weight of 3896.10 g/mol.

Molecular Properties

Compound NameCID 158540991
PubChem CID158540991
Molecular FormulaC112H131B4Br10Cl7F10KN33Na2O31PS2-
Molecular Weight3896.10 g/mol
Exact Mass3881.82
IUPAC Name—
SMILESC1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3n3cnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3nc2Cl)CC1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3nc2NN)CC1.CB=O.CC(=O)Nc1cc(F)c(Br)cc1[N+](=O)[O-].CC(=O)Nc1ccc(Br)c(F)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1Br.NN.Nc1cc(F)c(Br)cc1N.Nc1cc(F)c(Br)cc1[N+](=O)[O-].Nc1ccc(Br)c(F)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.O=c1[nH]c2cc(F)c(Br)cc2[nH]c1=O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C14H15BBrFN6O.C13H14BBrClFN4O.C13H17BBrFN6O.C8H2BrCl2FN2.C8H6BrFN2O3.C8H4BrFN2O2.C8H7BrFNO.C7H16O3.C6H4BrFN2O2.C6H6BrFN2.C6H5BrFN.C6H10O4.C4H9N2.C4H6O3.CH3BO.Cl3OP.ClH.K.H4N2.HNO3.2Na.O4S2.H2O/c1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)12-6-9(16)10(17)7-11(12)19-13;1-14(22)21-4-2-20(3-5-21)13-12(16)18-10-6-8(15)9(17)7-11(10)19-13;1-14(23)22-4-2-21(3-5-22)13-12(20-17)18-10-6-8(15)9(16)7-11(10)19-13;9-3-1-5-6(2-4(3)12)14-8(11)7(10)13-5;1-4(13)11-7-3-6(10)5(9)2-8(7)12(14)15;9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5;1-5(12)11-6-2-3-7(9)8(10)4-6;1-4-8-7(9-5-2)10-6-3;7-3-1-6(10(11)12)5(9)2-4(3)8;7-3-1-5(9)6(10)2-4(3)8;7-5-2-1-4(9)3-6(5)8;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;1-5(2,3)4;;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h6-8,24H,2-5H2,1H3;6-7,22H,2-5H2,1H3;6-7,23H,2-5,17H2,1H3,(H,18,20);1-2H;2-3H,1H3,(H,11,13);1-2H,(H,11,13)(H,12,14);2-4H,1H3,(H,11,12);7H,4-6H2,1-3H3;1-2H,9H2;1-2H,9-10H2;1-3H,9H2;3-4H2,1-2H3;5H,1-4H2;1-2H3;1H3;;1H;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;-1;;;;;+1;;;;;;/p-1
InChIKeyFVMKTIZLWQUFIX-UHFFFAOYSA-M
XLogP18.90
TPSA950.50 Ų
H-Bond Donors17
H-Bond Acceptors55
Rotatable Bonds19
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003896.10
LogP ≤ 518.90
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158540991?
The IUPAC name of CID 158540991 (CID 158540991) is not available.
What is the SMILES notation for CID 158540991?
The canonical SMILES for CID 158540991 is C1CNCC[N-]1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3n3cnnc23)CC1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3nc2Cl)CC1.CB(O)N1CCN(c2nc3cc(F)c(Br)cc3nc2NN)CC1.CB=O.CC(=O)Nc1cc(F)c(Br)cc1[N+](=O)[O-].CC(=O)Nc1ccc(Br)c(F)c1.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.Cl.Fc1cc2nc(Cl)c(Cl)nc2cc1Br.NN.Nc1cc(F)c(Br)cc1N.Nc1cc(F)c(Br)cc1[N+](=O)[O-].Nc1ccc(Br)c(F)c1.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.O=c1[nH]c2cc(F)c(Br)cc2[nH]c1=O.[K+].[Na][Na].[OH-].
What is the InChIKey of CID 158540991?
The InChIKey is FVMKTIZLWQUFIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15BBrFN6O.C13H14BBrClFN4O.C13H17BBrFN6O.C8H2BrCl2FN2.C8H6BrFN2O3.C8H4BrFN2O2.C8H7BrFNO.C7H16O3.C6H4BrFN2O2.C6H6BrFN2.C6H5BrFN.C6H10O4.C4H9N2.C4H6O3.CH3BO.Cl3OP.ClH.K.H4N2.HNO3.2Na.O4S2.H2O/c1-15(24)22-4-2-21(3-5-22)13-14-20-18-8-23(14)12-6-9(16)10(17)7-11(12)19-13;1-14(22)21-4-2-20(3-5-21)13-12(16)18-10-6-8(15)9(17)7-11(10)19-13;1-14(23)22-4-2-21(3-5-22)13-12(20-17)18-10-6-8(15)9(16)7-11(10)19-13;9-3-1-5-6(2-4(3)12)14-8(11)7(10)13-5;1-4(13)11-7-3-6(10)5(9)2-8(7)12(14)15;9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5;1-5(12)11-6-2-3-7(9)8(10)4-6;1-4-8-7(9-5-2)10-6-3;7-3-1-6(10(11)12)5(9)2-4(3)8;7-3-1-5(9)6(10)2-4(3)8;7-5-2-1-4(9)3-6(5)8;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;1-5(2,3)4;;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h6-8,24H,2-5H2,1H3;6-7,22H,2-5H2,1H3;6-7,23H,2-5,17H2,1H3,(H,18,20);1-2H;2-3H,1H3,(H,11,13);1-2H,(H,11,13)(H,12,14);2-4H,1H3,(H,11,12);7H,4-6H2,1-3H3;1-2H,9H2;1-2H,9-10H2;1-3H,9H2;3-4H2,1-2H3;5H,1-4H2;1-2H3;1H3;;1H;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;-1;;;;;+1;;;;;;/p-1.
What are the key properties of CID 158540991?
CID 158540991 has a molecular weight of 3896.10 g/mol, XLogP of 18.90, 19 rotatable bonds, 17 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158540991 is sourced from PubChem (CID 158540991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).