CID 159613817

C92H96B2Br3ClF10KN18O9 — CID 159613817

IUPAC—
SMILESCC1COC/C(=N/c2c(F)cc(Br)cc2F)C1.CC1COCC(=O)C1.CC1COCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1COCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F.[3H-].[B].[K+]
InChIInChI=1S/C25H26F2N8O.C17H22BFN2O3.C15H11ClF2N4O.C12H12BrF2NO.C11H10BrFN2O.C6H4BrF2N.C6H10O2.B.K.H/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34;1-10-8-22-9-14-20-15-12(19)6-11(7-13(15)21(10)14)18-23-16(2,3)17(4,5)24-18;1-7-5-23-6-12-20-14-9(17)2-8(3-11(14)22(7)12)13-10(18)4-19-15(16)21-13;1-7-2-9(6-17-5-7)16-12-10(14)3-8(13)4-11(12)15;1-6-4-16-5-10-14-11-8(13)2-7(12)3-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3;1-5-2-6(7)4-8-3-5;;;/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32);6-7,10H,8-9H2,1-5H3;2-4,7H,5-6H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;1-2H,10H2;5H,2-4H2,1H3;;;/q;;;;;;;;+1;-1/b;;;16-9+;;;;;;/i;;;;;;;;;1+2
InChIKeyIVHJNVOTHVPHQZ-FBWREKLVSA-N
MW2125.77 g/mol
LogP16.38
Rot. Bonds7

About CID 159613817

CID 159613817 (PubChem CID 159613817) has the molecular formula C92H96B2Br3ClF10KN18O9 and a molecular weight of 2125.77 g/mol.

Molecular Properties

Compound NameCID 159613817
PubChem CID159613817
Molecular FormulaC92H96B2Br3ClF10KN18O9
Molecular Weight2125.77 g/mol
Exact Mass2121.46
IUPAC Name—
SMILESCC1COC/C(=N/c2c(F)cc(Br)cc2F)C1.CC1COCC(=O)C1.CC1COCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1COCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F.[3H-].[B].[K+]
InChIInChI=1S/C25H26F2N8O.C17H22BFN2O3.C15H11ClF2N4O.C12H12BrF2NO.C11H10BrFN2O.C6H4BrF2N.C6H10O2.B.K.H/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34;1-10-8-22-9-14-20-15-12(19)6-11(7-13(15)21(10)14)18-23-16(2,3)17(4,5)24-18;1-7-5-23-6-12-20-14-9(17)2-8(3-11(14)22(7)12)13-10(18)4-19-15(16)21-13;1-7-2-9(6-17-5-7)16-12-10(14)3-8(13)4-11(12)15;1-6-4-16-5-10-14-11-8(13)2-7(12)3-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3;1-5-2-6(7)4-8-3-5;;;/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32);6-7,10H,8-9H2,1-5H3;2-4,7H,5-6H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;1-2H,10H2;5H,2-4H2,1H3;;;/q;;;;;;;;+1;-1/b;;;16-9+;;;;;;/i;;;;;;;;;1+2
InChIKeyIVHJNVOTHVPHQZ-FBWREKLVSA-N
XLogP16.38
TPSA283.53 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds7
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.77
LogP ≤ 516.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159613817?
The IUPAC name of CID 159613817 (CID 159613817) is not available.
What is the SMILES notation for CID 159613817?
The canonical SMILES for CID 159613817 is CC1COC/C(=N/c2c(F)cc(Br)cc2F)C1.CC1COCC(=O)C1.CC1COCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C)CC6)cn5)ncc4F)cc3n21.CC1COCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1COCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F.[3H-].[B].[K+].
What is the InChIKey of CID 159613817?
The InChIKey is IVHJNVOTHVPHQZ-FBWREKLVSA-N. The full InChI is InChI=1S/C25H26F2N8O.C17H22BFN2O3.C15H11ClF2N4O.C12H12BrF2NO.C11H10BrFN2O.C6H4BrF2N.C6H10O2.B.K.H/c1-15-13-36-14-22-31-24-18(26)9-16(10-20(24)35(15)22)23-19(27)12-29-25(32-23)30-21-4-3-17(11-28-21)34-7-5-33(2)6-8-34;1-10-8-22-9-14-20-15-12(19)6-11(7-13(15)21(10)14)18-23-16(2,3)17(4,5)24-18;1-7-5-23-6-12-20-14-9(17)2-8(3-11(14)22(7)12)13-10(18)4-19-15(16)21-13;1-7-2-9(6-17-5-7)16-12-10(14)3-8(13)4-11(12)15;1-6-4-16-5-10-14-11-8(13)2-7(12)3-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3;1-5-2-6(7)4-8-3-5;;;/h3-4,9-12,15H,5-8,13-14H2,1-2H3,(H,28,29,30,32);6-7,10H,8-9H2,1-5H3;2-4,7H,5-6H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;1-2H,10H2;5H,2-4H2,1H3;;;/q;;;;;;;;+1;-1/b;;;16-9+;;;;;;/i;;;;;;;;;1+2.
What are the key properties of CID 159613817?
CID 159613817 has a molecular weight of 2125.77 g/mol, XLogP of 16.38, 7 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159613817 is sourced from PubChem (CID 159613817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).