CID 157407461

C119H148B6Br4F19LiN19O15S — CID 157407461

IUPAC—
SMILESBrc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.C.C.C1CCOCC1.CC#N.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(N2CCOCC2)cn1.CCOCC.Fc1ccc(Br)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(N4CCOCC4)cn3)CO2)c(F)c1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.[2H][B].[B]=NS.[B]C.[B]F.[B][B].[CH2-]CCC.[Li+].c1cncc(N2CCOCC2)c1
InChIInChI=1S/C19H18F4N6O2.C18H16F4N2O2.C17H14F4N2O2.C13H16F2N2O3.C9H11BrN2O.C9H12N2O.C6H3BrF2.C5H4BrN.C5H10O.C4H5BrF2O2.C4H10O.C4H9.C2H3N.CH3B.3CH4.B2.BF.BHNS.BH.Li/c20-13-1-3-15(16(21)9-13)18(30,11-29-12-25-26-27-29)19(22,23)17-4-2-14(10-24-17)28-5-7-31-8-6-28;19-12-1-3-14(15(20)9-12)17(11-26-17)18(21,22)16-4-2-13(10-23-16)24-5-7-25-8-6-24;18-11-1-3-13(14(19)9-11)16(24)17(20,21)15-4-2-12(10-22-15)23-5-7-25-8-6-23;1-2-20-12(18)13(14,15)11-4-3-10(9-16-11)17-5-7-19-8-6-17;10-9-2-1-8(7-11-9)12-3-5-13-6-4-12;1-2-9(8-10-3-1)11-4-6-12-7-5-11;7-5-2-1-4(8)3-6(5)9;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-2-9-3(8)4(5,6)7;1-3-5-4-2;1-3-4-2;1-2-3;1-2;;;;2*1-2;1-2-3;;/h1-4,9-10,12,30H,5-8,11H2;1-4,9-10H,5-8,11H2;1-4,9-10H,5-8H2;3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2;1-3,8H,4-7H2;1-3H;1-4H;1-5H2;2H2,1H3;3-4H2,1-2H3;1,3-4H2,2H3;1H3;1H3;3*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;;1D;
InChIKeyQAMVFVSJWIJSBT-PFEDCXRTSA-N
MW2870.08 g/mol
LogP20.84
Rot. Bonds25

About CID 157407461

CID 157407461 (PubChem CID 157407461) has the molecular formula C119H148B6Br4F19LiN19O15S and a molecular weight of 2870.08 g/mol.

Molecular Properties

Compound NameCID 157407461
PubChem CID157407461
Molecular FormulaC119H148B6Br4F19LiN19O15S
Molecular Weight2870.08 g/mol
Exact Mass2865.83
IUPAC Name—
SMILESBrc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.C.C.C1CCOCC1.CC#N.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(N2CCOCC2)cn1.CCOCC.Fc1ccc(Br)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(N4CCOCC4)cn3)CO2)c(F)c1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.[2H][B].[B]=NS.[B]C.[B]F.[B][B].[CH2-]CCC.[Li+].c1cncc(N2CCOCC2)c1
InChIInChI=1S/C19H18F4N6O2.C18H16F4N2O2.C17H14F4N2O2.C13H16F2N2O3.C9H11BrN2O.C9H12N2O.C6H3BrF2.C5H4BrN.C5H10O.C4H5BrF2O2.C4H10O.C4H9.C2H3N.CH3B.3CH4.B2.BF.BHNS.BH.Li/c20-13-1-3-15(16(21)9-13)18(30,11-29-12-25-26-27-29)19(22,23)17-4-2-14(10-24-17)28-5-7-31-8-6-28;19-12-1-3-14(15(20)9-12)17(11-26-17)18(21,22)16-4-2-13(10-23-16)24-5-7-25-8-6-24;18-11-1-3-13(14(19)9-11)16(24)17(20,21)15-4-2-12(10-22-15)23-5-7-25-8-6-23;1-2-20-12(18)13(14,15)11-4-3-10(9-16-11)17-5-7-19-8-6-17;10-9-2-1-8(7-11-9)12-3-5-13-6-4-12;1-2-9(8-10-3-1)11-4-6-12-7-5-11;7-5-2-1-4(8)3-6(5)9;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-2-9-3(8)4(5,6)7;1-3-5-4-2;1-3-4-2;1-2-3;1-2;;;;2*1-2;1-2-3;;/h1-4,9-10,12,30H,5-8,11H2;1-4,9-10H,5-8,11H2;1-4,9-10H,5-8H2;3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2;1-3,8H,4-7H2;1-3H;1-4H;1-5H2;2H2,1H3;3-4H2,1-2H3;1,3-4H2,2H3;1H3;1H3;3*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;;1D;
InChIKeyQAMVFVSJWIJSBT-PFEDCXRTSA-N
XLogP20.84
TPSA365.69 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002870.08
LogP ≤ 520.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157407461?
The IUPAC name of CID 157407461 (CID 157407461) is not available.
What is the SMILES notation for CID 157407461?
The canonical SMILES for CID 157407461 is Brc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.C.C.C1CCOCC1.CC#N.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(N2CCOCC2)cn1.CCOCC.Fc1ccc(Br)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(N4CCOCC4)cn3)CO2)c(F)c1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.[2H][B].[B]=NS.[B]C.[B]F.[B][B].[CH2-]CCC.[Li+].c1cncc(N2CCOCC2)c1.
What is the InChIKey of CID 157407461?
The InChIKey is QAMVFVSJWIJSBT-PFEDCXRTSA-N. The full InChI is InChI=1S/C19H18F4N6O2.C18H16F4N2O2.C17H14F4N2O2.C13H16F2N2O3.C9H11BrN2O.C9H12N2O.C6H3BrF2.C5H4BrN.C5H10O.C4H5BrF2O2.C4H10O.C4H9.C2H3N.CH3B.3CH4.B2.BF.BHNS.BH.Li/c20-13-1-3-15(16(21)9-13)18(30,11-29-12-25-26-27-29)19(22,23)17-4-2-14(10-24-17)28-5-7-31-8-6-28;19-12-1-3-14(15(20)9-12)17(11-26-17)18(21,22)16-4-2-13(10-23-16)24-5-7-25-8-6-24;18-11-1-3-13(14(19)9-11)16(24)17(20,21)15-4-2-12(10-22-15)23-5-7-25-8-6-23;1-2-20-12(18)13(14,15)11-4-3-10(9-16-11)17-5-7-19-8-6-17;10-9-2-1-8(7-11-9)12-3-5-13-6-4-12;1-2-9(8-10-3-1)11-4-6-12-7-5-11;7-5-2-1-4(8)3-6(5)9;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-2-9-3(8)4(5,6)7;1-3-5-4-2;1-3-4-2;1-2-3;1-2;;;;2*1-2;1-2-3;;/h1-4,9-10,12,30H,5-8,11H2;1-4,9-10H,5-8,11H2;1-4,9-10H,5-8H2;3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2;1-3,8H,4-7H2;1-3H;1-4H;1-5H2;2H2,1H3;3-4H2,1-2H3;1,3-4H2,2H3;1H3;1H3;3*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;;1D;.
What are the key properties of CID 157407461?
CID 157407461 has a molecular weight of 2870.08 g/mol, XLogP of 20.84, 25 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157407461 is sourced from PubChem (CID 157407461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).