CID 158901820

C120H152B6Br4F19LiN19O15S — CID 158901820

IUPAC—
SMILESBrc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.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.4CH4.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;4*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;;;1D;
InChIKeyPPPCVYCCLNKJRQ-KOFHTSRESA-N
MW2886.12 g/mol
LogP21.47
Rot. Bonds25

About CID 158901820

CID 158901820 (PubChem CID 158901820) has the molecular formula C120H152B6Br4F19LiN19O15S and a molecular weight of 2886.12 g/mol.

Molecular Properties

Compound NameCID 158901820
PubChem CID158901820
Molecular FormulaC120H152B6Br4F19LiN19O15S
Molecular Weight2886.12 g/mol
Exact Mass2881.86
IUPAC Name—
SMILESBrc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.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.4CH4.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;4*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;;;1D;
InChIKeyPPPCVYCCLNKJRQ-KOFHTSRESA-N
XLogP21.47
TPSA365.69 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002886.12
LogP ≤ 521.47
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 158901820?
The IUPAC name of CID 158901820 (CID 158901820) is not available.
What is the SMILES notation for CID 158901820?
The canonical SMILES for CID 158901820 is Brc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.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 158901820?
The InChIKey is PPPCVYCCLNKJRQ-KOFHTSRESA-N. The full InChI is InChI=1S/C19H18F4N6O2.C18H16F4N2O2.C17H14F4N2O2.C13H16F2N2O3.C9H11BrN2O.C9H12N2O.C6H3BrF2.C5H4BrN.C5H10O.C4H5BrF2O2.C4H10O.C4H9.C2H3N.CH3B.4CH4.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;4*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;;;1D;.
What are the key properties of CID 158901820?
CID 158901820 has a molecular weight of 2886.12 g/mol, XLogP of 21.47, 25 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158901820 is sourced from PubChem (CID 158901820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).