1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole

C20H15Cl5N2 — CID 57320114

IUPAC1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole
SMILESClc1ccccc1C(c1ccc2c(c1)C(Cl)C(Cl)C(Cl)C2Cl)n1ccnc1
InChIInChI=1S/C20H15Cl5N2/c21-15-4-2-1-3-13(15)20(27-8-7-26-10-27)11-5-6-12-14(9-11)17(23)19(25)18(24)16(12)22/h1-10,16-20H
InChIKeyWTSSFLJHJRTWTF-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.96
Rot. Bonds3

About 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole

1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole (PubChem CID 57320114) has the molecular formula C20H15Cl5N2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole
PubChem CID57320114
Molecular FormulaC20H15Cl5N2
Molecular Weight460.62 g/mol
Exact Mass457.97
IUPAC Name1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole
SMILESClc1ccccc1C(c1ccc2c(c1)C(Cl)C(Cl)C(Cl)C2Cl)n1ccnc1
InChIInChI=1S/C20H15Cl5N2/c21-15-4-2-1-3-13(15)20(27-8-7-26-10-27)11-5-6-12-14(9-11)17(23)19(25)18(24)16(12)22/h1-10,16-20H
InChIKeyWTSSFLJHJRTWTF-UHFFFAOYSA-N
XLogP6.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
The IUPAC name of 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole (CID 57320114) is 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole.
What is the SMILES notation for 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
The canonical SMILES for 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole is Clc1ccccc1C(c1ccc2c(c1)C(Cl)C(Cl)C(Cl)C2Cl)n1ccnc1.
What is the InChIKey of 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
The InChIKey is WTSSFLJHJRTWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl5N2/c21-15-4-2-1-3-13(15)20(27-8-7-26-10-27)11-5-6-12-14(9-11)17(23)19(25)18(24)16(12)22/h1-10,16-20H.
What are the key properties of 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole has a molecular weight of 460.62 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole is sourced from PubChem (CID 57320114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).