dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane

C91H96ClF2K2N19O16 — CID 158568775

IUPACdipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane
SMILESC1CCOC1.CCC.CCN(CC)CC.Nc1ccc(-n2cnc3ccccc32)cc1.Nc1ccon1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1ccon1.O=C(Nc1ccon1)Oc1ccccc1.O=CO[O-].O=[N+]([O-])c1ccc(-n2cnc3ccccc32)cc1.O=[N+]([O-])c1ccc(F)cc1.[2H]CF.[H-].[K+].[K+].c1ccc2[nH]cnc2c1
InChIInChI=1S/C17H13N5O2.C13H9N3O2.C13H11N3.C10H8N2O3.C7H5ClO2.C7H6N2.C6H4FNO2.C6H15N.C4H8O.C3H4N2O.C3H8.CH3F.CH2O3.2K.H/c23-17(20-16-9-10-24-21-16)19-12-5-7-13(8-6-12)22-11-18-14-3-1-2-4-15(14)22;17-16(18)11-7-5-10(6-8-11)15-9-14-12-3-1-2-4-13(12)15;14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;13-10(11-9-6-7-14-12-9)15-8-4-2-1-3-5-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-7-6(3-1)8-5-9-7;7-5-1-3-6(4-2-5)8(9)10;1-4-7(5-2)6-3;1-2-4-5-3-1;4-3-1-2-6-5-3;1-3-2;1-2;2-1-4-3;;;/h1-11H,(H2,19,20,21,23);1-9H;1-9H,14H2;1-7H,(H,11,12,13);1-5H;1-5H,(H,8,9);1-4H;4-6H2,1-3H3;1-4H2;1-2H,(H2,4,5);3H2,1-2H3;1H3;1,3H;;;/q;;;;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;;;;1D;;;;
InChIKeyODYMJRPQKKLTJF-TXRNECPBSA-M
MW1864.54 g/mol
LogP14.16
Rot. Bonds14

About dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane

dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane (PubChem CID 158568775) has the molecular formula C91H96ClF2K2N19O16 and a molecular weight of 1864.54 g/mol. Its IUPAC name is dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane.

Molecular Properties

Compound Namedipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane
PubChem CID158568775
Molecular FormulaC91H96ClF2K2N19O16
Molecular Weight1864.54 g/mol
Exact Mass1862.63
IUPAC Namedipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane
SMILESC1CCOC1.CCC.CCN(CC)CC.Nc1ccc(-n2cnc3ccccc32)cc1.Nc1ccon1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1ccon1.O=C(Nc1ccon1)Oc1ccccc1.O=CO[O-].O=[N+]([O-])c1ccc(-n2cnc3ccccc32)cc1.O=[N+]([O-])c1ccc(F)cc1.[2H]CF.[H-].[K+].[K+].c1ccc2[nH]cnc2c1
InChIInChI=1S/C17H13N5O2.C13H9N3O2.C13H11N3.C10H8N2O3.C7H5ClO2.C7H6N2.C6H4FNO2.C6H15N.C4H8O.C3H4N2O.C3H8.CH3F.CH2O3.2K.H/c23-17(20-16-9-10-24-21-16)19-12-5-7-13(8-6-12)22-11-18-14-3-1-2-4-15(14)22;17-16(18)11-7-5-10(6-8-11)15-9-14-12-3-1-2-4-13(12)15;14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;13-10(11-9-6-7-14-12-9)15-8-4-2-1-3-5-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-7-6(3-1)8-5-9-7;7-5-1-3-6(4-2-5)8(9)10;1-4-7(5-2)6-3;1-2-4-5-3-1;4-3-1-2-6-5-3;1-3-2;1-2;2-1-4-3;;;/h1-11H,(H2,19,20,21,23);1-9H;1-9H,14H2;1-7H,(H,11,12,13);1-5H;1-5H,(H,8,9);1-4H;4-6H2,1-3H3;1-4H2;1-2H,(H2,4,5);3H2,1-2H3;1H3;1,3H;;;/q;;;;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;;;;1D;;;;
InChIKeyODYMJRPQKKLTJF-TXRNECPBSA-M
XLogP14.16
TPSA466.14 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.54
LogP ≤ 514.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane?
The IUPAC name of dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane (CID 158568775) is dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane.
What is the SMILES notation for dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane?
The canonical SMILES for dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane is C1CCOC1.CCC.CCN(CC)CC.Nc1ccc(-n2cnc3ccccc32)cc1.Nc1ccon1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccc(-n2cnc3ccccc32)cc1)Nc1ccon1.O=C(Nc1ccon1)Oc1ccccc1.O=CO[O-].O=[N+]([O-])c1ccc(-n2cnc3ccccc32)cc1.O=[N+]([O-])c1ccc(F)cc1.[2H]CF.[H-].[K+].[K+].c1ccc2[nH]cnc2c1.
What is the InChIKey of dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane?
The InChIKey is ODYMJRPQKKLTJF-TXRNECPBSA-M. The full InChI is InChI=1S/C17H13N5O2.C13H9N3O2.C13H11N3.C10H8N2O3.C7H5ClO2.C7H6N2.C6H4FNO2.C6H15N.C4H8O.C3H4N2O.C3H8.CH3F.CH2O3.2K.H/c23-17(20-16-9-10-24-21-16)19-12-5-7-13(8-6-12)22-11-18-14-3-1-2-4-15(14)22;17-16(18)11-7-5-10(6-8-11)15-9-14-12-3-1-2-4-13(12)15;14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;13-10(11-9-6-7-14-12-9)15-8-4-2-1-3-5-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-7-6(3-1)8-5-9-7;7-5-1-3-6(4-2-5)8(9)10;1-4-7(5-2)6-3;1-2-4-5-3-1;4-3-1-2-6-5-3;1-3-2;1-2;2-1-4-3;;;/h1-11H,(H2,19,20,21,23);1-9H;1-9H,14H2;1-7H,(H,11,12,13);1-5H;1-5H,(H,8,9);1-4H;4-6H2,1-3H3;1-4H2;1-2H,(H2,4,5);3H2,1-2H3;1H3;1,3H;;;/q;;;;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;;;;1D;;;;.
What are the key properties of dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane?
dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane has a molecular weight of 1864.54 g/mol, XLogP of 14.16, 14 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1H-benzimidazole;4-(benzimidazol-1-yl)aniline;1-[4-(benzimidazol-1-yl)phenyl]-3-(1,2-oxazol-3-yl)urea;deuterio(fluoro)methane;N,N-diethylethanamine;1-fluoro-4-nitrobenzene;hydride;1-(4-nitrophenyl)benzimidazole;1,2-oxazol-3-amine;oxido formate;oxolane;phenyl carbonochloridate;phenyl N-(1,2-oxazol-3-yl)carbamate;propane is sourced from PubChem (CID 158568775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).