CID 158958821

C108H140Cl6F9KN25Na2O26PS2 — CID 158958821

IUPAC—
SMILESCC(=O)Nc1c(F)cc(C)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C)cc1F.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(F)c(N)c([N+](=O)[O-])c1.Cc1cc(F)c2c(c1)CC(=O)C(=O)N2.Cc1cc(F)c2nc(Cl)c(Cl)nc2c1.Cc1cc(F)c2nc(N3CCN(C)CC3)c(CN)nc2c1.Cc1cc(F)c2nc(N3CCN(C)CC3)c(Cl)nc2c1.Cc1cc(N)c(N)c(F)c1.Cc1ccc(N)c(F)c1.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H20FN5.C14H16ClFN4.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.O4S2.H2O/c1-10-7-11(16)14-12(8-10)18-13(9-17)15(19-14)21-5-3-20(2)4-6-21;1-9-7-10(16)12-11(8-9)17-13(15)14(18-12)20-5-3-19(2)4-6-20;1-5-2-6-4-8(13)10(14)12-9(6)7(11)3-5;1-4-2-5(12)7-6(3-4)13-8(10)9(11)14-7;1-5-3-7(10)9(11-6(2)13)8(4-5)12(14)15;1-6-3-4-9(8(10)5-6)11-7(2)12;1-4-2-5(8)7(9)6(3-4)10(11)12;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5;1-4-8-7(9-5-2)10-6-3;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h7-8H,3-6,9,17H2,1-2H3;7-8H,3-6H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;;;+1;;;;;;/p-1
InChIKeyOAPIGXOYWMLTFB-UHFFFAOYSA-M
MW2768.34 g/mol
LogP14.23
Rot. Bonds15

About CID 158958821

CID 158958821 (PubChem CID 158958821) has the molecular formula C108H140Cl6F9KN25Na2O26PS2 and a molecular weight of 2768.34 g/mol.

Molecular Properties

Compound NameCID 158958821
PubChem CID158958821
Molecular FormulaC108H140Cl6F9KN25Na2O26PS2
Molecular Weight2768.34 g/mol
Exact Mass2763.70
IUPAC Name—
SMILESCC(=O)Nc1c(F)cc(C)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C)cc1F.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(F)c(N)c([N+](=O)[O-])c1.Cc1cc(F)c2c(c1)CC(=O)C(=O)N2.Cc1cc(F)c2nc(Cl)c(Cl)nc2c1.Cc1cc(F)c2nc(N3CCN(C)CC3)c(CN)nc2c1.Cc1cc(F)c2nc(N3CCN(C)CC3)c(Cl)nc2c1.Cc1cc(N)c(N)c(F)c1.Cc1ccc(N)c(F)c1.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H20FN5.C14H16ClFN4.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.O4S2.H2O/c1-10-7-11(16)14-12(8-10)18-13(9-17)15(19-14)21-5-3-20(2)4-6-21;1-9-7-10(16)12-11(8-9)17-13(15)14(18-12)20-5-3-19(2)4-6-20;1-5-2-6-4-8(13)10(14)12-9(6)7(11)3-5;1-4-2-5(12)7-6(3-4)13-8(10)9(11)14-7;1-5-3-7(10)9(11-6(2)13)8(4-5)12(14)15;1-6-3-4-9(8(10)5-6)11-7(2)12;1-4-2-5(8)7(9)6(3-4)10(11)12;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5;1-4-8-7(9-5-2)10-6-3;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h7-8H,3-6,9,17H2,1-2H3;7-8H,3-6H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;;;+1;;;;;;/p-1
InChIKeyOAPIGXOYWMLTFB-UHFFFAOYSA-M
XLogP14.23
TPSA771.51 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds15
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002768.34
LogP ≤ 514.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158958821?
The IUPAC name of CID 158958821 (CID 158958821) is not available.
What is the SMILES notation for CID 158958821?
The canonical SMILES for CID 158958821 is CC(=O)Nc1c(F)cc(C)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C)cc1F.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(F)c(N)c([N+](=O)[O-])c1.Cc1cc(F)c2c(c1)CC(=O)C(=O)N2.Cc1cc(F)c2nc(Cl)c(Cl)nc2c1.Cc1cc(F)c2nc(N3CCN(C)CC3)c(CN)nc2c1.Cc1cc(F)c2nc(N3CCN(C)CC3)c(Cl)nc2c1.Cc1cc(N)c(N)c(F)c1.Cc1ccc(N)c(F)c1.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-].
What is the InChIKey of CID 158958821?
The InChIKey is OAPIGXOYWMLTFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20FN5.C14H16ClFN4.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.O4S2.H2O/c1-10-7-11(16)14-12(8-10)18-13(9-17)15(19-14)21-5-3-20(2)4-6-21;1-9-7-10(16)12-11(8-9)17-13(15)14(18-12)20-5-3-19(2)4-6-20;1-5-2-6-4-8(13)10(14)12-9(6)7(11)3-5;1-4-2-5(12)7-6(3-4)13-8(10)9(11)14-7;1-5-3-7(10)9(11-6(2)13)8(4-5)12(14)15;1-6-3-4-9(8(10)5-6)11-7(2)12;1-4-2-5(8)7(9)6(3-4)10(11)12;1-4-2-5(8)7(10)6(9)3-4;1-5-2-3-7(9)6(8)4-5;1-4-8-7(9-5-2)10-6-3;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1(3)4;;;1-5(2)6(3)4;/h7-8H,3-6,9,17H2,1-2H3;7-8H,3-6H2,1-2H3;2-3H,4H2,1H3,(H,12,14);2-3H,1H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3,(H,11,12);2-3H,9H2,1H3;2-3H,9-10H2,1H3;2-4H,9H2,1H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;3H2,1-2H3;1-2H3;;;1-2H2;(H,2,3,4);;;;1H2/q;;;;;;;;;;;;;;+1;;;;;;/p-1.
What are the key properties of CID 158958821?
CID 158958821 has a molecular weight of 2768.34 g/mol, XLogP of 14.23, 15 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158958821 is sourced from PubChem (CID 158958821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).