acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde

C99H91Br4FeI3N26O18 — CID 161201102

IUPACacetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde
SMILESBrc1ccc(I)nc1.Brc1ccc2nc3cccc(-n4ccnc4)c3n2c1.C.CC(=O)O.CN(C)CCCOc1ccc(-c2ccc3nc4cccc(-n5ccnc5)c4n3c2)cn1.Cc1ccc(OCCCN(C)C)nc1.Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].Nc1cccc([N+](=O)[O-])c1I.Nc1cccc2nc3ccc(Br)cn3c12.O=CC=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1I.O=[N+]([O-])c1cccc2nc3ccc(Br)cn3c12.[Fe]
InChIInChI=1S/C24H24N6O.C14H9BrN4.C11H6BrN3O2.C11H8BrN3.C11H18N2O.C6H3IN2O4.C6H5IN2O2.C6H5N3O4.C5H3BrIN.C2H4O2.C2H2O2.CH4.Fe/c1-28(2)12-4-14-31-23-10-8-18(15-26-23)19-7-9-22-27-20-5-3-6-21(24(20)30(22)16-19)29-13-11-25-17-29;15-10-4-5-13-17-11-2-1-3-12(14(11)19(13)8-10)18-7-6-16-9-18;12-7-4-5-10-13-8-2-1-3-9(15(16)17)11(8)14(10)6-7;12-7-4-5-10-14-9-3-1-2-8(13)11(9)15(10)6-7;1-10-5-6-11(12-9-10)14-8-4-7-13(2)3;7-6-4(8(10)11)2-1-3-5(6)9(12)13;7-6-4(8)2-1-3-5(6)9(10)11;7-6-4(8(10)11)2-1-3-5(6)9(12)13;6-4-1-2-5(7)8-3-4;1-2(3)4;3-1-2-4;;/h3,5-11,13,15-17H,4,12,14H2,1-2H3;1-9H;1-6H;1-6H,13H2;5-6,9H,4,7-8H2,1-3H3;1-3H;1-3H,8H2;1-3H,7H2;1-3H;1H3,(H,3,4);1-2H;1H4;
InChIKeyLQZQYTNNXINQAG-UHFFFAOYSA-N
MW2689.15 g/mol
LogP22.74
Rot. Bonds20

About acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde

acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde (PubChem CID 161201102) has the molecular formula C99H91Br4FeI3N26O18 and a molecular weight of 2689.15 g/mol. Its IUPAC name is acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde.

Molecular Properties

Compound Nameacetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde
PubChem CID161201102
Molecular FormulaC99H91Br4FeI3N26O18
Molecular Weight2689.15 g/mol
Exact Mass2684.02
IUPAC Nameacetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde
SMILESBrc1ccc(I)nc1.Brc1ccc2nc3cccc(-n4ccnc4)c3n2c1.C.CC(=O)O.CN(C)CCCOc1ccc(-c2ccc3nc4cccc(-n5ccnc5)c4n3c2)cn1.Cc1ccc(OCCCN(C)C)nc1.Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].Nc1cccc([N+](=O)[O-])c1I.Nc1cccc2nc3ccc(Br)cn3c12.O=CC=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1I.O=[N+]([O-])c1cccc2nc3ccc(Br)cn3c12.[Fe]
InChIInChI=1S/C24H24N6O.C14H9BrN4.C11H6BrN3O2.C11H8BrN3.C11H18N2O.C6H3IN2O4.C6H5IN2O2.C6H5N3O4.C5H3BrIN.C2H4O2.C2H2O2.CH4.Fe/c1-28(2)12-4-14-31-23-10-8-18(15-26-23)19-7-9-22-27-20-5-3-6-21(24(20)30(22)16-19)29-13-11-25-17-29;15-10-4-5-13-17-11-2-1-3-12(14(11)19(13)8-10)18-7-6-16-9-18;12-7-4-5-10-13-8-2-1-3-9(15(16)17)11(8)14(10)6-7;12-7-4-5-10-14-9-3-1-2-8(13)11(9)15(10)6-7;1-10-5-6-11(12-9-10)14-8-4-7-13(2)3;7-6-4(8(10)11)2-1-3-5(6)9(12)13;7-6-4(8)2-1-3-5(6)9(10)11;7-6-4(8(10)11)2-1-3-5(6)9(12)13;6-4-1-2-5(7)8-3-4;1-2(3)4;3-1-2-4;;/h3,5-11,13,15-17H,4,12,14H2,1-2H3;1-9H;1-6H;1-6H,13H2;5-6,9H,4,7-8H2,1-3H3;1-3H;1-3H,8H2;1-3H,7H2;1-3H;1H3,(H,3,4);1-2H;1H4;
InChIKeyLQZQYTNNXINQAG-UHFFFAOYSA-N
XLogP22.74
TPSA576.79 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002689.15
LogP ≤ 522.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde?
The IUPAC name of acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde (CID 161201102) is acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde.
What is the SMILES notation for acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde?
The canonical SMILES for acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde is Brc1ccc(I)nc1.Brc1ccc2nc3cccc(-n4ccnc4)c3n2c1.C.CC(=O)O.CN(C)CCCOc1ccc(-c2ccc3nc4cccc(-n5ccnc5)c4n3c2)cn1.Cc1ccc(OCCCN(C)C)nc1.Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].Nc1cccc([N+](=O)[O-])c1I.Nc1cccc2nc3ccc(Br)cn3c12.O=CC=O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1I.O=[N+]([O-])c1cccc2nc3ccc(Br)cn3c12.[Fe].
What is the InChIKey of acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde?
The InChIKey is LQZQYTNNXINQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O.C14H9BrN4.C11H6BrN3O2.C11H8BrN3.C11H18N2O.C6H3IN2O4.C6H5IN2O2.C6H5N3O4.C5H3BrIN.C2H4O2.C2H2O2.CH4.Fe/c1-28(2)12-4-14-31-23-10-8-18(15-26-23)19-7-9-22-27-20-5-3-6-21(24(20)30(22)16-19)29-13-11-25-17-29;15-10-4-5-13-17-11-2-1-3-12(14(11)19(13)8-10)18-7-6-16-9-18;12-7-4-5-10-13-8-2-1-3-9(15(16)17)11(8)14(10)6-7;12-7-4-5-10-14-9-3-1-2-8(13)11(9)15(10)6-7;1-10-5-6-11(12-9-10)14-8-4-7-13(2)3;7-6-4(8(10)11)2-1-3-5(6)9(12)13;7-6-4(8)2-1-3-5(6)9(10)11;7-6-4(8(10)11)2-1-3-5(6)9(12)13;6-4-1-2-5(7)8-3-4;1-2(3)4;3-1-2-4;;/h3,5-11,13,15-17H,4,12,14H2,1-2H3;1-9H;1-6H;1-6H,13H2;5-6,9H,4,7-8H2,1-3H3;1-3H;1-3H,8H2;1-3H,7H2;1-3H;1H3,(H,3,4);1-2H;1H4;.
What are the key properties of acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde?
acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde has a molecular weight of 2689.15 g/mol, XLogP of 22.74, 20 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-bromo-9-imidazol-1-ylpyrido[1,2-a]benzimidazole;5-bromo-2-iodopyridine;2-bromo-9-nitropyrido[1,2-a]benzimidazole;2-bromopyrido[1,2-a]benzimidazol-9-amine;N,N-dimethyl-3-[(5-methyl-2-pyridinyl)oxy]propan-1-amine;2,6-dinitroaniline;3-[[5-(9-imidazol-1-ylpyrido[1,2-a]benzimidazol-2-yl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine;2-iodo-1,3-dinitrobenzene;2-iodo-3-nitroaniline;iron;methane;oxaldehyde is sourced from PubChem (CID 161201102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).