4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide

C26H16Cl4N6O5 — CID 160740205

IUPAC4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide
SMILESNc1ccc(Cl)c(-c2nc3ccc(Cl)cc3[nH]2)c1.O=C(Nc1cc(Cl)ccc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H7Cl2N3O5.C13H9Cl2N3/c14-7-1-4-12(18(22)23)11(5-7)16-13(19)9-6-8(17(20)21)2-3-10(9)15;14-7-1-4-11-12(5-7)18-13(17-11)9-6-8(16)2-3-10(9)15/h1-6H,(H,16,19);1-6H,16H2,(H,17,18)
InChIKeyRVLZCPUKWBCORC-UHFFFAOYSA-N
MW634.26 g/mol
LogP8.18
Rot. Bonds5

About 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide

4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide (PubChem CID 160740205) has the molecular formula C26H16Cl4N6O5 and a molecular weight of 634.26 g/mol. Its IUPAC name is 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide
PubChem CID160740205
Molecular FormulaC26H16Cl4N6O5
Molecular Weight634.26 g/mol
Exact Mass631.99
IUPAC Name4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide
SMILESNc1ccc(Cl)c(-c2nc3ccc(Cl)cc3[nH]2)c1.O=C(Nc1cc(Cl)ccc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H7Cl2N3O5.C13H9Cl2N3/c14-7-1-4-12(18(22)23)11(5-7)16-13(19)9-6-8(17(20)21)2-3-10(9)15;14-7-1-4-11-12(5-7)18-13(17-11)9-6-8(16)2-3-10(9)15/h1-6H,(H,16,19);1-6H,16H2,(H,17,18)
InChIKeyRVLZCPUKWBCORC-UHFFFAOYSA-N
XLogP8.18
TPSA170.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.26
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide?
The IUPAC name of 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide (CID 160740205) is 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide.
What is the SMILES notation for 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide?
The canonical SMILES for 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide is Nc1ccc(Cl)c(-c2nc3ccc(Cl)cc3[nH]2)c1.O=C(Nc1cc(Cl)ccc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide?
The InChIKey is RVLZCPUKWBCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O5.C13H9Cl2N3/c14-7-1-4-12(18(22)23)11(5-7)16-13(19)9-6-8(17(20)21)2-3-10(9)15;14-7-1-4-11-12(5-7)18-13(17-11)9-6-8(16)2-3-10(9)15/h1-6H,(H,16,19);1-6H,16H2,(H,17,18).
What are the key properties of 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide?
4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide has a molecular weight of 634.26 g/mol, XLogP of 8.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)aniline;2-chloro-N-(5-chloro-2-nitrophenyl)-5-nitrobenzamide is sourced from PubChem (CID 160740205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).