CID 159241114

C79H89B5BrCl3F10KN11O12 — CID 159241114

IUPAC—
SMILESC.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1ccc(C2CCN([B]C=O)CC2)c(F)c1.O=C[B]N1CC=C(c2ccc([N+](=O)[O-])cc2F)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2F)CC1.O=[N+]([O-])c1ccc(Br)c(F)c1.[H-].[K+]
InChIInChI=1S/C18H16BClF4N3O.C12H20B2NO3.C12H11BFN2O3.C12H15BFN2O.C11H10O2.C6H3BrFNO2.C5HCl2F3N2.3CH4.K.H/c20-17-14(18(22,23)24)9-25-16(26-17)8-11-1-2-13(15(21)7-11)12-3-5-27(6-4-12)19-10-28;1-11(2)12(3,4)18-14(17-11)10-5-7-15(8-6-10)13-9-16;14-12-7-10(16(18)19)1-2-11(12)9-3-5-15(6-4-9)13-8-17;14-12-7-10(15)1-2-11(12)9-3-5-16(6-4-9)13-8-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;7-5-2-1-4(9(10)11)3-6(5)8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;/h1-2,7,9-10,12H,3-6,8H2;5,9H,6-8H2,1-4H3;1-3,7-8H,4-6H2;1-2,7-9H,3-6,15H2;1,4-7H,8H2,2H3;1-3H;1H;3*1H4;;/q;;;;;;;;;;+1;-1
InChIKeyCGTMENPMHNNQIL-UHFFFAOYSA-N
MW1854.05 g/mol
LogP13.66
Rot. Bonds18

About CID 159241114

CID 159241114 (PubChem CID 159241114) has the molecular formula C79H89B5BrCl3F10KN11O12 and a molecular weight of 1854.05 g/mol.

Molecular Properties

Compound NameCID 159241114
PubChem CID159241114
Molecular FormulaC79H89B5BrCl3F10KN11O12
Molecular Weight1854.05 g/mol
Exact Mass1851.49
IUPAC Name—
SMILESC.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1ccc(C2CCN([B]C=O)CC2)c(F)c1.O=C[B]N1CC=C(c2ccc([N+](=O)[O-])cc2F)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2F)CC1.O=[N+]([O-])c1ccc(Br)c(F)c1.[H-].[K+]
InChIInChI=1S/C18H16BClF4N3O.C12H20B2NO3.C12H11BFN2O3.C12H15BFN2O.C11H10O2.C6H3BrFNO2.C5HCl2F3N2.3CH4.K.H/c20-17-14(18(22,23)24)9-25-16(26-17)8-11-1-2-13(15(21)7-11)12-3-5-27(6-4-12)19-10-28;1-11(2)12(3,4)18-14(17-11)10-5-7-15(8-6-10)13-9-16;14-12-7-10(16(18)19)1-2-11(12)9-3-5-15(6-4-9)13-8-17;14-12-7-10(15)1-2-11(12)9-3-5-16(6-4-9)13-8-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;7-5-2-1-4(9(10)11)3-6(5)8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;/h1-2,7,9-10,12H,3-6,8H2;5,9H,6-8H2,1-4H3;1-3,7-8H,4-6H2;1-2,7-9H,3-6,15H2;1,4-7H,8H2,2H3;1-3H;1H;3*1H4;;/q;;;;;;;;;;+1;-1
InChIKeyCGTMENPMHNNQIL-UHFFFAOYSA-N
XLogP13.66
TPSA289.86 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.05
LogP ≤ 513.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159241114?
The IUPAC name of CID 159241114 (CID 159241114) is not available.
What is the SMILES notation for CID 159241114?
The canonical SMILES for CID 159241114 is C.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1ccc(C2CCN([B]C=O)CC2)c(F)c1.O=C[B]N1CC=C(c2ccc([N+](=O)[O-])cc2F)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2F)CC1.O=[N+]([O-])c1ccc(Br)c(F)c1.[H-].[K+].
What is the InChIKey of CID 159241114?
The InChIKey is CGTMENPMHNNQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BClF4N3O.C12H20B2NO3.C12H11BFN2O3.C12H15BFN2O.C11H10O2.C6H3BrFNO2.C5HCl2F3N2.3CH4.K.H/c20-17-14(18(22,23)24)9-25-16(26-17)8-11-1-2-13(15(21)7-11)12-3-5-27(6-4-12)19-10-28;1-11(2)12(3,4)18-14(17-11)10-5-7-15(8-6-10)13-9-16;14-12-7-10(16(18)19)1-2-11(12)9-3-5-15(6-4-9)13-8-17;14-12-7-10(15)1-2-11(12)9-3-5-16(6-4-9)13-8-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;7-5-2-1-4(9(10)11)3-6(5)8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;/h1-2,7,9-10,12H,3-6,8H2;5,9H,6-8H2,1-4H3;1-3,7-8H,4-6H2;1-2,7-9H,3-6,15H2;1,4-7H,8H2,2H3;1-3H;1H;3*1H4;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 159241114?
CID 159241114 has a molecular weight of 1854.05 g/mol, XLogP of 13.66, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159241114 is sourced from PubChem (CID 159241114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).