CID 164948872

C65H67BBr2CuF23N11O8S2 — CID 164948872

IUPAC—
SMILESC.C.C1CCOC1.CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1F.CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1F.CC(=O)OC(C)=O.CCO.N#Cc1ccc(N)c(F)c1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)c1F.Nc1cccc(C(F)(F)F)c1F.O.[2H]CF.[2H]CF.[B]=NS.[C-]#N.[C-]#[N+]c1ccc(N=C=S)c(F)c1C.[Cu+]
InChIInChI=1S/C10H6F4N2O.C9H6BrF4NO.C9H5FN2S.C8H4F4N2.C7H4BrF4N.C7H5F4N.C4H6O3.C4H8O.C2H6O.2CH3F.CN.2CH4.BHNS.Cu.H2O/c1-5(17)16-7-3-2-6(4-15)8(9(7)11)10(12,13)14;1-4(16)15-6-3-2-5(10)7(8(6)11)9(12,13)14;1-6-7(11-2)3-4-8(9(6)10)12-5-13;9-7-5(14)2-1-4(3-13)6(7)8(10,11)12;8-3-1-2-4(13)6(9)5(3)7(10,11)12;8-6-4(7(9,10)11)2-1-3-5(6)12;1-3(5)7-4(2)6;1-2-4-5-3-1;1-2-3;3*1-2;;;1-2-3;;/h2-3H,1H3,(H,16,17);2-3H,1H3,(H,15,16);3-4H,1H3;1-2H,14H2;1-2H,13H2;1-3H,12H2;1-2H3;1-4H2;3H,2H2,1H3;2*1H3;;2*1H4;3H;;1H2/q;;;;;;;;;;;-1;;;;+1;/i;;;;;;;;;2*1D;;;;;;
InChIKeyURZZLUMSZDWOOZ-MXGFDVMZSA-N
MW1867.59 g/mol
LogP20.36
Rot. Bonds3

About CID 164948872

CID 164948872 (PubChem CID 164948872) has the molecular formula C65H67BBr2CuF23N11O8S2 and a molecular weight of 1867.59 g/mol.

Molecular Properties

Compound NameCID 164948872
PubChem CID164948872
Molecular FormulaC65H67BBr2CuF23N11O8S2
Molecular Weight1867.59 g/mol
Exact Mass1864.21
IUPAC Name—
SMILESC.C.C1CCOC1.CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1F.CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1F.CC(=O)OC(C)=O.CCO.N#Cc1ccc(N)c(F)c1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)c1F.Nc1cccc(C(F)(F)F)c1F.O.[2H]CF.[2H]CF.[B]=NS.[C-]#N.[C-]#[N+]c1ccc(N=C=S)c(F)c1C.[Cu+]
InChIInChI=1S/C10H6F4N2O.C9H6BrF4NO.C9H5FN2S.C8H4F4N2.C7H4BrF4N.C7H5F4N.C4H6O3.C4H8O.C2H6O.2CH3F.CN.2CH4.BHNS.Cu.H2O/c1-5(17)16-7-3-2-6(4-15)8(9(7)11)10(12,13)14;1-4(16)15-6-3-2-5(10)7(8(6)11)9(12,13)14;1-6-7(11-2)3-4-8(9(6)10)12-5-13;9-7-5(14)2-1-4(3-13)6(7)8(10,11)12;8-3-1-2-4(13)6(9)5(3)7(10,11)12;8-6-4(7(9,10)11)2-1-3-5(6)12;1-3(5)7-4(2)6;1-2-4-5-3-1;1-2-3;3*1-2;;;1-2-3;;/h2-3H,1H3,(H,16,17);2-3H,1H3,(H,15,16);3-4H,1H3;1-2H,14H2;1-2H,13H2;1-3H,12H2;1-2H3;1-4H2;3H,2H2,1H3;2*1H3;;2*1H4;3H;;1H2/q;;;;;;;;;;;-1;;;;+1;/i;;;;;;;;;2*1D;;;;;;
InChIKeyURZZLUMSZDWOOZ-MXGFDVMZSA-N
XLogP20.36
TPSA341.04 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.59
LogP ≤ 520.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride
CID 159758623
N-(2-fluoro-4-isocyano-3-methylphenyl)acetamide
CID 88856199
N-(3-amino-2-fluorophenyl)acetamide
CID 23022555
4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene
CID 160610133
CID 159392493
CID 159392493
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
4-bromo-3-methyl-2-(trifluoromethyl)benzonitrile;4-chloro-2-methyl-3-(trifluoromethyl)aniline
CID 157176397
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
CID 162563846
4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 138110966
N-[2-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 66867834
N-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-2-methoxy-2-methylbutanamide
CID 155713592

Frequently Asked Questions

What is the IUPAC name of CID 164948872?
The IUPAC name of CID 164948872 (CID 164948872) is not available.
What is the SMILES notation for CID 164948872?
The canonical SMILES for CID 164948872 is C.C.C1CCOC1.CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1F.CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1F.CC(=O)OC(C)=O.CCO.N#Cc1ccc(N)c(F)c1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)c1F.Nc1cccc(C(F)(F)F)c1F.O.[2H]CF.[2H]CF.[B]=NS.[C-]#N.[C-]#[N+]c1ccc(N=C=S)c(F)c1C.[Cu+].
What is the InChIKey of CID 164948872?
The InChIKey is URZZLUMSZDWOOZ-MXGFDVMZSA-N. The full InChI is InChI=1S/C10H6F4N2O.C9H6BrF4NO.C9H5FN2S.C8H4F4N2.C7H4BrF4N.C7H5F4N.C4H6O3.C4H8O.C2H6O.2CH3F.CN.2CH4.BHNS.Cu.H2O/c1-5(17)16-7-3-2-6(4-15)8(9(7)11)10(12,13)14;1-4(16)15-6-3-2-5(10)7(8(6)11)9(12,13)14;1-6-7(11-2)3-4-8(9(6)10)12-5-13;9-7-5(14)2-1-4(3-13)6(7)8(10,11)12;8-3-1-2-4(13)6(9)5(3)7(10,11)12;8-6-4(7(9,10)11)2-1-3-5(6)12;1-3(5)7-4(2)6;1-2-4-5-3-1;1-2-3;3*1-2;;;1-2-3;;/h2-3H,1H3,(H,16,17);2-3H,1H3,(H,15,16);3-4H,1H3;1-2H,14H2;1-2H,13H2;1-3H,12H2;1-2H3;1-4H2;3H,2H2,1H3;2*1H3;;2*1H4;3H;;1H2/q;;;;;;;;;;;-1;;;;+1;/i;;;;;;;;;2*1D;;;;;;.
What are the key properties of CID 164948872?
CID 164948872 has a molecular weight of 1867.59 g/mol, XLogP of 20.36, 3 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164948872 is sourced from PubChem (CID 164948872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).