2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde

C96H92Cl6F3N30O8P — CID 158928601

IUPAC2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde
SMILESC.C.COc1cc(OC=O)cnn1.ClCCl.O=CC(F)(F)F.O=P(Cl)(Cl)Cl.[C-]#[N+]c1ccc(N)c(NCC)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(OC)c2)c(NCC)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(C=C)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(C=C)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(Cl)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(OC)c3)n(CC)c2c1
InChIInChI=1S/2C16H13N5.C15H15N5O2.C15H13N5O.C14H10ClN5.C9H11N3.C6H6N2O3.C2HF3O.CH2Cl2.2CH4.Cl3OP/c2*1-4-12-8-11(10-18-20-12)16-19-14-7-6-13(17-3)9-15(14)21(16)5-2;1-4-17-13-8-11(16-2)5-6-12(13)19-15(21)10-7-14(22-3)20-18-9-10;1-4-20-13-8-11(16-2)5-6-12(13)18-15(20)10-7-14(21-3)19-17-9-10;1-3-20-12-7-10(16-2)4-5-11(12)18-14(20)9-6-13(15)19-17-8-9;1-3-12-9-6-7(11-2)4-5-8(9)10;1-10-6-2-5(11-4-9)3-7-8-6;3-2(4,5)1-6;2-1-3;;;1-5(2,3)4/h2*4,6-10H,1,5H2,2H3;5-9,17H,4H2,1,3H3,(H,19,21);5-9H,4H2,1,3H3;4-8H,3H2,1H3;4-6,12H,3,10H2,1H3;2-4H,1H3;1H;1H2;2*1H4;
InChIKeyJITHIHZQSKGSNR-UHFFFAOYSA-N
MW2094.68 g/mol
LogP25.45
Rot. Bonds21

About 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde

2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde (PubChem CID 158928601) has the molecular formula C96H92Cl6F3N30O8P and a molecular weight of 2094.68 g/mol. Its IUPAC name is 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde
PubChem CID158928601
Molecular FormulaC96H92Cl6F3N30O8P
Molecular Weight2094.68 g/mol
Exact Mass2090.55
IUPAC Name2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde
SMILESC.C.COc1cc(OC=O)cnn1.ClCCl.O=CC(F)(F)F.O=P(Cl)(Cl)Cl.[C-]#[N+]c1ccc(N)c(NCC)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(OC)c2)c(NCC)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(C=C)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(C=C)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(Cl)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(OC)c3)n(CC)c2c1
InChIInChI=1S/2C16H13N5.C15H15N5O2.C15H13N5O.C14H10ClN5.C9H11N3.C6H6N2O3.C2HF3O.CH2Cl2.2CH4.Cl3OP/c2*1-4-12-8-11(10-18-20-12)16-19-14-7-6-13(17-3)9-15(14)21(16)5-2;1-4-17-13-8-11(16-2)5-6-12(13)19-15(21)10-7-14(22-3)20-18-9-10;1-4-20-13-8-11(16-2)5-6-12(13)18-15(20)10-7-14(21-3)19-17-9-10;1-3-20-12-7-10(16-2)4-5-11(12)18-14(20)9-6-13(15)19-17-8-9;1-3-12-9-6-7(11-2)4-5-8(9)10;1-10-6-2-5(11-4-9)3-7-8-6;3-2(4,5)1-6;2-1-3;;;1-5(2,3)4/h2*4,6-10H,1,5H2,2H3;5-9,17H,4H2,1,3H3,(H,19,21);5-9H,4H2,1,3H3;4-8H,3H2,1H3;4-6,12H,3,10H2,1H3;2-4H,1H3;1H;1H2;2*1H4;
InChIKeyJITHIHZQSKGSNR-UHFFFAOYSA-N
XLogP25.45
TPSA419.43 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002094.68
LogP ≤ 525.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde (CID 158928601) is 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde is C.C.COc1cc(OC=O)cnn1.ClCCl.O=CC(F)(F)F.O=P(Cl)(Cl)Cl.[C-]#[N+]c1ccc(N)c(NCC)c1.[C-]#[N+]c1ccc(NC(=O)c2cnnc(OC)c2)c(NCC)c1.[C-]#[N+]c1ccc2nc(-c3cnnc(C=C)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(C=C)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(Cl)c3)n(CC)c2c1.[C-]#[N+]c1ccc2nc(-c3cnnc(OC)c3)n(CC)c2c1.
What is the InChIKey of 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde?
The InChIKey is JITHIHZQSKGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13N5.C15H15N5O2.C15H13N5O.C14H10ClN5.C9H11N3.C6H6N2O3.C2HF3O.CH2Cl2.2CH4.Cl3OP/c2*1-4-12-8-11(10-18-20-12)16-19-14-7-6-13(17-3)9-15(14)21(16)5-2;1-4-17-13-8-11(16-2)5-6-12(13)19-15(21)10-7-14(22-3)20-18-9-10;1-4-20-13-8-11(16-2)5-6-12(13)18-15(20)10-7-14(21-3)19-17-9-10;1-3-20-12-7-10(16-2)4-5-11(12)18-14(20)9-6-13(15)19-17-8-9;1-3-12-9-6-7(11-2)4-5-8(9)10;1-10-6-2-5(11-4-9)3-7-8-6;3-2(4,5)1-6;2-1-3;;;1-5(2,3)4/h2*4,6-10H,1,5H2,2H3;5-9,17H,4H2,1,3H3,(H,19,21);5-9H,4H2,1,3H3;4-8H,3H2,1H3;4-6,12H,3,10H2,1H3;2-4H,1H3;1H;1H2;2*1H4;.
What are the key properties of 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde?
2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde has a molecular weight of 2094.68 g/mol, XLogP of 25.45, 21 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole;dichloromethane;bis(2-(6-ethenylpyridazin-4-yl)-1-ethyl-6-isocyanobenzimidazole);N-[2-(ethylamino)-4-isocyanophenyl]-6-methoxypyridazine-4-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;1-ethyl-6-isocyano-2-(6-methoxypyridazin-4-yl)benzimidazole;methane;(6-methoxypyridazin-4-yl) formate;phosphoryl trichloride;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158928601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).