CID 157109611

C91H121BBr2ClLi2N21O22P — CID 157109611

IUPAC—
SMILESCC(=O)c1cccc(CBr)c1.CC1CCCO1.CNCCCBr.CNCCCOc1ccc(=O)[nH]n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)[O-])c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(C)=O)c2)n1.COC(=O)c1nn(C)cc1N.O=P[B]Cl.O=c1ccc(=O)[nH][nH]1.[Li+].[Li+].[OH-]
InChIInChI=1S/C22H26N6O5.C17H21N3O3.C16H19N3O4.C9H9BrO.C8H13N3O2.C6H9N3O2.C5H10O.C4H10BrN.C4H4N2O2.BClOP.2Li.H2O/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3;1-13(21)15-6-3-5-14(11-15)12-20-17(22)8-7-16(19-20)23-10-4-9-18-2;1-17-8-3-9-23-14-6-7-15(20)19(18-14)11-12-4-2-5-13(10-12)16(21)22;1-7(11)9-4-2-3-8(5-9)6-10;1-9-5-2-6-13-8-4-3-7(12)10-11-8;1-9-3-4(7)5(8-9)6(10)11-2;1-5-3-2-4-6-5;1-6-4-2-3-5;7-3-1-2-4(8)6-5-3;2-1-4-3;;;/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30);3,5-8,11,18H,4,9-10,12H2,1-2H3;2,4-7,10,17H,3,8-9,11H2,1H3,(H,21,22);2-5H,6H2,1H3;3-4,9H,2,5-6H2,1H3,(H,10,12);3H,7H2,1-2H3;5H,2-4H2,1H3;6H,2-4H2,1H3;1-2H,(H,5,7)(H,6,8);;;;1H2/q;;;;;;;;;;2*+1;/p-2
InChIKeyQCRSVRYEARYFOM-UHFFFAOYSA-L
MW2112.02 g/mol
LogP0.63
Rot. Bonds38

About CID 157109611

CID 157109611 (PubChem CID 157109611) has the molecular formula C91H121BBr2ClLi2N21O22P and a molecular weight of 2112.02 g/mol.

Molecular Properties

Compound NameCID 157109611
PubChem CID157109611
Molecular FormulaC91H121BBr2ClLi2N21O22P
Molecular Weight2112.02 g/mol
Exact Mass2108.72
IUPAC Name—
SMILESCC(=O)c1cccc(CBr)c1.CC1CCCO1.CNCCCBr.CNCCCOc1ccc(=O)[nH]n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)[O-])c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(C)=O)c2)n1.COC(=O)c1nn(C)cc1N.O=P[B]Cl.O=c1ccc(=O)[nH][nH]1.[Li+].[Li+].[OH-]
InChIInChI=1S/C22H26N6O5.C17H21N3O3.C16H19N3O4.C9H9BrO.C8H13N3O2.C6H9N3O2.C5H10O.C4H10BrN.C4H4N2O2.BClOP.2Li.H2O/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3;1-13(21)15-6-3-5-14(11-15)12-20-17(22)8-7-16(19-20)23-10-4-9-18-2;1-17-8-3-9-23-14-6-7-15(20)19(18-14)11-12-4-2-5-13(10-12)16(21)22;1-7(11)9-4-2-3-8(5-9)6-10;1-9-5-2-6-13-8-4-3-7(12)10-11-8;1-9-3-4(7)5(8-9)6(10)11-2;1-5-3-2-4-6-5;1-6-4-2-3-5;7-3-1-2-4(8)6-5-3;2-1-4-3;;;/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30);3,5-8,11,18H,4,9-10,12H2,1-2H3;2,4-7,10,17H,3,8-9,11H2,1H3,(H,21,22);2-5H,6H2,1H3;3-4,9H,2,5-6H2,1H3,(H,10,12);3H,7H2,1-2H3;5H,2-4H2,1H3;6H,2-4H2,1H3;1-2H,(H,5,7)(H,6,8);;;;1H2/q;;;;;;;;;;2*+1;/p-2
InChIKeyQCRSVRYEARYFOM-UHFFFAOYSA-L
XLogP0.63
TPSA587.14 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002112.02
LogP ≤ 50.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;2-bromo-N-methylethanamine;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate;methyl 1-methyl-4-[[3-[[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;methyl 3-[[6-oxo-3-(1H-pyrazol-4-yl)pyridazin-1-yl]methyl]benzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158547945
CID 159074226
CID 159074226
Dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;2-methyloxolane;hydroxide
CID 159563932
dilithium;2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methyl 4-amino-1-methylpyrazole-3-carboxylate;[5-(methylaminomethyl)-3-pyridinyl]boronic acid;3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate;methyl 3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate;methyl 1-methyl-4-[[3-[[6-oxo-3-(5-propyl-3-pyridinyl)pyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;hydroxide
CID 159759979
dilithium;2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methyl 4-amino-1-methylpyrazole-3-carboxylate;[5-(methylaminomethyl)-3-pyridinyl]boronic acid;3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate;methyl 3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate;methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;2-methyloxolane;hydroxide
CID 160305791
dilithium;2-[(3-acetylphenyl)methyl]-6-chloropyridazin-3-one;1-[3-(bromomethyl)phenyl]ethanone;3-chloro-1H-pyridazin-6-one;methane;methyl 4-amino-1-methylpyrazole-3-carboxylate;[5-(methylaminomethyl)-3-pyridinyl]boronic acid;3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate;methyl 3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoate;methyl 1-methyl-4-[[3-[[3-[5-(methylaminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate;oxolan-2-ol;hydroxide
CID 161659795

Frequently Asked Questions

What is the IUPAC name of CID 157109611?
The IUPAC name of CID 157109611 (CID 157109611) is not available.
What is the SMILES notation for CID 157109611?
The canonical SMILES for CID 157109611 is CC(=O)c1cccc(CBr)c1.CC1CCCO1.CNCCCBr.CNCCCOc1ccc(=O)[nH]n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(=O)[O-])c2)n1.CNCCCOc1ccc(=O)n(Cc2cccc(C(C)=O)c2)n1.COC(=O)c1nn(C)cc1N.O=P[B]Cl.O=c1ccc(=O)[nH][nH]1.[Li+].[Li+].[OH-].
What is the InChIKey of CID 157109611?
The InChIKey is QCRSVRYEARYFOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26N6O5.C17H21N3O3.C16H19N3O4.C9H9BrO.C8H13N3O2.C6H9N3O2.C5H10O.C4H10BrN.C4H4N2O2.BClOP.2Li.H2O/c1-23-10-5-11-33-18-8-9-19(29)28(25-18)13-15-6-4-7-16(12-15)21(30)24-17-14-27(2)26-20(17)22(31)32-3;1-13(21)15-6-3-5-14(11-15)12-20-17(22)8-7-16(19-20)23-10-4-9-18-2;1-17-8-3-9-23-14-6-7-15(20)19(18-14)11-12-4-2-5-13(10-12)16(21)22;1-7(11)9-4-2-3-8(5-9)6-10;1-9-5-2-6-13-8-4-3-7(12)10-11-8;1-9-3-4(7)5(8-9)6(10)11-2;1-5-3-2-4-6-5;1-6-4-2-3-5;7-3-1-2-4(8)6-5-3;2-1-4-3;;;/h4,6-9,12,14,23H,5,10-11,13H2,1-3H3,(H,24,30);3,5-8,11,18H,4,9-10,12H2,1-2H3;2,4-7,10,17H,3,8-9,11H2,1H3,(H,21,22);2-5H,6H2,1H3;3-4,9H,2,5-6H2,1H3,(H,10,12);3H,7H2,1-2H3;5H,2-4H2,1H3;6H,2-4H2,1H3;1-2H,(H,5,7)(H,6,8);;;;1H2/q;;;;;;;;;;2*+1;/p-2.
What are the key properties of CID 157109611?
CID 157109611 has a molecular weight of 2112.02 g/mol, XLogP of 0.63, 38 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157109611 is sourced from PubChem (CID 157109611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).