6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde

C69H53Cl4N8O5+ — CID 167537886

IUPAC6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde
SMILESCN(C)c1ccc(C(=O)Cl)cc1.CN(C)c1ccc(C(=O)n2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=CC1=[C+]C=Cc2ccccc21
InChIInChI=1S/C26H20ClN3O.C17H11ClN2.C11H7O.C9H10ClNO.C6H5ClN2O2/c1-29(2)20-13-10-18(11-14-20)26(31)30-24-15-12-19(27)16-23(24)28-25(30)22-9-5-7-17-6-3-4-8-21(17)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-11(2)8-5-3-7(4-6-8)9(10)12;7-4-1-2-5(8)6(3-4)9(10)11/h3-16H,1-2H3;1-10H,(H,19,20);1-5,7-8H;3-6H,1-2H3;1-3H,8H2/q;;+1;;
InChIKeyAUCCOJXREXYUDU-UHFFFAOYSA-N
MW1216.05 g/mol
LogP17.36
Rot. Bonds8

About 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde

6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde (PubChem CID 167537886) has the molecular formula C69H53Cl4N8O5+ and a molecular weight of 1216.05 g/mol. Its IUPAC name is 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde
PubChem CID167537886
Molecular FormulaC69H53Cl4N8O5+
Molecular Weight1216.05 g/mol
Exact Mass1213.29
IUPAC Name6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde
SMILESCN(C)c1ccc(C(=O)Cl)cc1.CN(C)c1ccc(C(=O)n2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=CC1=[C+]C=Cc2ccccc21
InChIInChI=1S/C26H20ClN3O.C17H11ClN2.C11H7O.C9H10ClNO.C6H5ClN2O2/c1-29(2)20-13-10-18(11-14-20)26(31)30-24-15-12-19(27)16-23(24)28-25(30)22-9-5-7-17-6-3-4-8-21(17)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-11(2)8-5-3-7(4-6-8)9(10)12;7-4-1-2-5(8)6(3-4)9(10)11/h3-16H,1-2H3;1-10H,(H,19,20);1-5,7-8H;3-6H,1-2H3;1-3H,8H2/q;;+1;;
InChIKeyAUCCOJXREXYUDU-UHFFFAOYSA-N
XLogP17.36
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.05
LogP ≤ 517.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
The IUPAC name of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde (CID 167537886) is 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde.
What is the SMILES notation for 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
The canonical SMILES for 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde is CN(C)c1ccc(C(=O)Cl)cc1.CN(C)c1ccc(C(=O)n2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=CC1=[C+]C=Cc2ccccc21.
What is the InChIKey of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
The InChIKey is AUCCOJXREXYUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O.C17H11ClN2.C11H7O.C9H10ClNO.C6H5ClN2O2/c1-29(2)20-13-10-18(11-14-20)26(31)30-24-15-12-19(27)16-23(24)28-25(30)22-9-5-7-17-6-3-4-8-21(17)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-11(2)8-5-3-7(4-6-8)9(10)12;7-4-1-2-5(8)6(3-4)9(10)11/h3-16H,1-2H3;1-10H,(H,19,20);1-5,7-8H;3-6H,1-2H3;1-3H,8H2/q;;+1;;.
What are the key properties of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde has a molecular weight of 1216.05 g/mol, XLogP of 17.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone;4-chloro-2-nitroaniline;4-(dimethylamino)benzoyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde is sourced from PubChem (CID 167537886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).