CID 158618046

C123H157Cl6F10KN31Na2O26PS2 — CID 158618046

IUPAC—
SMILESCC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(CN)c(N3CCN(C)CC3)nc2cc1F.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(Cl)c(N3CCN(C)CC3)nc2cc1F.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H17FN6.C15H20FN5.C14H16ClFN4.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.O4S2.H2O/c1-10-7-13-12(8-11(10)16)18-14(15-19-17-9-22(13)15)21-5-3-20(2)4-6-21;1-10-7-12-13(8-11(10)16)19-15(14(9-17)18-12)21-5-3-20(2)4-6-21;1-9-7-11-12(8-10(9)16)18-14(13(15)17-11)20-5-3-19(2)4-6-20;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;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;/h7-9H,3-6H2,1-2H3;7-8H,3-6,9,17H2,1-2H3;7-8H,3-6H2,1-2H3;2,4H,3H2,1H3,(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
InChIKeyFKBYMACCFBRIGF-UHFFFAOYSA-M
MW3068.68 g/mol
LogP15.70
Rot. Bonds16

About CID 158618046

CID 158618046 (PubChem CID 158618046) has the molecular formula C123H157Cl6F10KN31Na2O26PS2 and a molecular weight of 3068.68 g/mol.

Molecular Properties

Compound NameCID 158618046
PubChem CID158618046
Molecular FormulaC123H157Cl6F10KN31Na2O26PS2
Molecular Weight3068.68 g/mol
Exact Mass3063.85
IUPAC Name—
SMILESCC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(CN)c(N3CCN(C)CC3)nc2cc1F.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(Cl)c(N3CCN(C)CC3)nc2cc1F.NN.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=[N+]([O-])O.[K+].[Na][Na].[OH-]
InChIInChI=1S/C15H17FN6.C15H20FN5.C14H16ClFN4.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.O4S2.H2O/c1-10-7-13-12(8-11(10)16)18-14(15-19-17-9-22(13)15)21-5-3-20(2)4-6-21;1-10-7-12-13(8-11(10)16)19-15(14(9-17)18-12)21-5-3-20(2)4-6-21;1-9-7-11-12(8-10(9)16)18-14(13(15)17-11)20-5-3-19(2)4-6-20;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;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;/h7-9H,3-6H2,1-2H3;7-8H,3-6,9,17H2,1-2H3;7-8H,3-6H2,1-2H3;2,4H,3H2,1H3,(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
InChIKeyFKBYMACCFBRIGF-UHFFFAOYSA-M
XLogP15.70
TPSA821.07 Ų
H-Bond Donors12
H-Bond Acceptors50
Rotatable Bonds16
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003068.68
LogP ≤ 515.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1050

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 158618046?
The IUPAC name of CID 158618046 (CID 158618046) is not available.
What is the SMILES notation for CID 158618046?
The canonical SMILES for CID 158618046 is CC(=O)Nc1cc(C)c(F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(F)c(C)c1.CC(=O)OC(C)=O.CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCNCC1.Cc1cc(N)c(N)cc1F.Cc1cc(N)c([N+](=O)[O-])cc1F.Cc1cc(N)ccc1F.Cc1cc2c(cc1F)NC(=O)C(=O)C2.Cc1cc2c(cc1F)nc(N1CCN(C)CC1)c1nncn12.Cc1cc2nc(CN)c(N3CCN(C)CC3)nc2cc1F.Cc1cc2nc(Cl)c(Cl)nc2cc1F.Cc1cc2nc(Cl)c(N3CCN(C)CC3)nc2cc1F.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 158618046?
The InChIKey is FKBYMACCFBRIGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17FN6.C15H20FN5.C14H16ClFN4.C10H8FNO2.C9H5Cl2FN2.C9H9FN2O3.C9H10FNO.C7H7FN2O2.C7H9FN2.C7H8FN.C7H16O3.C5H12N2.C5H8O3.C4H6O3.Cl3OP.K.H4N2.HNO3.2Na.O4S2.H2O/c1-10-7-13-12(8-11(10)16)18-14(15-19-17-9-22(13)15)21-5-3-20(2)4-6-21;1-10-7-12-13(8-11(10)16)19-15(14(9-17)18-12)21-5-3-20(2)4-6-21;1-9-7-11-12(8-10(9)16)18-14(13(15)17-11)20-5-3-19(2)4-6-20;1-5-2-6-3-9(13)10(14)12-8(6)4-7(5)11;1-4-2-6-7(3-5(4)12)14-9(11)8(10)13-6;1-5-3-8(11-6(2)13)9(12(14)15)4-7(5)10;1-6-5-8(11-7(2)12)3-4-9(6)10;1-4-2-6(9)7(10(11)12)3-5(4)8;1-4-2-6(9)7(10)3-5(4)8;1-5-4-6(9)2-3-7(5)8;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;/h7-9H,3-6H2,1-2H3;7-8H,3-6,9,17H2,1-2H3;7-8H,3-6H2,1-2H3;2,4H,3H2,1H3,(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 158618046?
CID 158618046 has a molecular weight of 3068.68 g/mol, XLogP of 15.70, 16 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158618046 is sourced from PubChem (CID 158618046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).