6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde

C65H55Cl4N6O5+ — CID 167608525

IUPAC6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde
SMILESClc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(C1CCCCC1)n1c(-c2cccc3ccccc23)nc2ccc(Cl)cc21.O=C(Cl)C1CCCCC1.O=CC1=[C+]C=Cc2ccccc21
InChIInChI=1S/C24H21ClN2O.C17H11ClN2.C11H7O.C7H11ClO.C6H5ClN2O2/c25-18-13-14-21-22(15-18)27(24(28)17-8-2-1-3-9-17)23(26-21)20-12-6-10-16-7-4-5-11-19(16)20;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;8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11/h4-7,10-15,17H,1-3,8-9H2;1-10H,(H,19,20);1-5,7-8H;6H,1-5H2;1-3H,8H2/q;;+1;;
InChIKeyKSGCPARHXRCGNX-UHFFFAOYSA-N
MW1142.00 g/mol
LogP18.03
Rot. Bonds6

About 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde

6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde (PubChem CID 167608525) has the molecular formula C65H55Cl4N6O5+ and a molecular weight of 1142.00 g/mol. Its IUPAC name is 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde
PubChem CID167608525
Molecular FormulaC65H55Cl4N6O5+
Molecular Weight1142.00 g/mol
Exact Mass1139.30
IUPAC Name6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde
SMILESClc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(C1CCCCC1)n1c(-c2cccc3ccccc23)nc2ccc(Cl)cc21.O=C(Cl)C1CCCCC1.O=CC1=[C+]C=Cc2ccccc21
InChIInChI=1S/C24H21ClN2O.C17H11ClN2.C11H7O.C7H11ClO.C6H5ClN2O2/c25-18-13-14-21-22(15-18)27(24(28)17-8-2-1-3-9-17)23(26-21)20-12-6-10-16-7-4-5-11-19(16)20;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;8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11/h4-7,10-15,17H,1-3,8-9H2;1-10H,(H,19,20);1-5,7-8H;6H,1-5H2;1-3H,8H2/q;;+1;;
InChIKeyKSGCPARHXRCGNX-UHFFFAOYSA-N
XLogP18.03
TPSA166.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.00
LogP ≤ 518.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
The IUPAC name of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde (CID 167608525) is 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde.
What is the SMILES notation for 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
The canonical SMILES for 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde is Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(C1CCCCC1)n1c(-c2cccc3ccccc23)nc2ccc(Cl)cc21.O=C(Cl)C1CCCCC1.O=CC1=[C+]C=Cc2ccccc21.
What is the InChIKey of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
The InChIKey is KSGCPARHXRCGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O.C17H11ClN2.C11H7O.C7H11ClO.C6H5ClN2O2/c25-18-13-14-21-22(15-18)27(24(28)17-8-2-1-3-9-17)23(26-21)20-12-6-10-16-7-4-5-11-19(16)20;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;8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11/h4-7,10-15,17H,1-3,8-9H2;1-10H,(H,19,20);1-5,7-8H;6H,1-5H2;1-3H,8H2/q;;+1;;.
What are the key properties of 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde?
6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde has a molecular weight of 1142.00 g/mol, XLogP of 18.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-naphthalen-1-yl-1H-benzimidazole;(6-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-cyclohexylmethanone;4-chloro-2-nitroaniline;cyclohexanecarbonyl chloride;2H-naphthalen-2-ylium-1-carbaldehyde is sourced from PubChem (CID 167608525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).