dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole

C36H26Cl2F6N10O2Sn — CID 167593061

IUPACdichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
SMILESCc1nccn1-c1cc(-c2nc3ccc(N)cc3[nH]2)cc(C(F)(F)F)c1.Cc1nccn1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(C(F)(F)F)c1.Cl[Sn]Cl
InChIInChI=1S/C18H12F3N5O2.C18H14F3N5.2ClH.Sn/c1-10-22-4-5-25(10)14-7-11(6-12(8-14)18(19,20)21)17-23-15-3-2-13(26(27)28)9-16(15)24-17;1-10-23-4-5-26(10)14-7-11(6-12(8-14)18(19,20)21)17-24-15-3-2-13(22)9-16(15)25-17;;;/h2-9H,1H3,(H,23,24);2-9H,22H2,1H3,(H,24,25);2*1H;/q;;;;+2/p-2
InChIKeyIREHNNNEWKVSJN-UHFFFAOYSA-L
MW934.28 g/mol
LogP9.97
Rot. Bonds5

About dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole

dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole (PubChem CID 167593061) has the molecular formula C36H26Cl2F6N10O2Sn and a molecular weight of 934.28 g/mol. Its IUPAC name is dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Namedichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
PubChem CID167593061
Molecular FormulaC36H26Cl2F6N10O2Sn
Molecular Weight934.28 g/mol
Exact Mass934.05
IUPAC Namedichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
SMILESCc1nccn1-c1cc(-c2nc3ccc(N)cc3[nH]2)cc(C(F)(F)F)c1.Cc1nccn1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(C(F)(F)F)c1.Cl[Sn]Cl
InChIInChI=1S/C18H12F3N5O2.C18H14F3N5.2ClH.Sn/c1-10-22-4-5-25(10)14-7-11(6-12(8-14)18(19,20)21)17-23-15-3-2-13(26(27)28)9-16(15)24-17;1-10-23-4-5-26(10)14-7-11(6-12(8-14)18(19,20)21)17-24-15-3-2-13(22)9-16(15)25-17;;;/h2-9H,1H3,(H,23,24);2-9H,22H2,1H3,(H,24,25);2*1H;/q;;;;+2/p-2
InChIKeyIREHNNNEWKVSJN-UHFFFAOYSA-L
XLogP9.97
TPSA162.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.28
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The IUPAC name of dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole (CID 167593061) is dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole is Cc1nccn1-c1cc(-c2nc3ccc(N)cc3[nH]2)cc(C(F)(F)F)c1.Cc1nccn1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(C(F)(F)F)c1.Cl[Sn]Cl.
What is the InChIKey of dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The InChIKey is IREHNNNEWKVSJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H12F3N5O2.C18H14F3N5.2ClH.Sn/c1-10-22-4-5-25(10)14-7-11(6-12(8-14)18(19,20)21)17-23-15-3-2-13(26(27)28)9-16(15)24-17;1-10-23-4-5-26(10)14-7-11(6-12(8-14)18(19,20)21)17-24-15-3-2-13(22)9-16(15)25-17;;;/h2-9H,1H3,(H,23,24);2-9H,22H2,1H3,(H,24,25);2*1H;/q;;;;+2/p-2.
What are the key properties of dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole has a molecular weight of 934.28 g/mol, XLogP of 9.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 167593061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).