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

C20H15Cl5N2 — CID 54486267

IUPAC2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole
SMILESClc1nccn1C(c1ccccc1)c1ccc2c(c1)C(Cl)C(Cl)C(Cl)C2Cl
InChIInChI=1S/C20H15Cl5N2/c21-15-13-7-6-12(10-14(13)16(22)18(24)17(15)23)19(11-4-2-1-3-5-11)27-9-8-26-20(27)25/h1-10,15-19H
InChIKeyXSMZTKLYCFABHV-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.96
Rot. Bonds3

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

2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole (PubChem CID 54486267) has the molecular formula C20H15Cl5N2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole.

Molecular Properties

Compound Name2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole
PubChem CID54486267
Molecular FormulaC20H15Cl5N2
Molecular Weight460.62 g/mol
Exact Mass457.97
IUPAC Name2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole
SMILESClc1nccn1C(c1ccccc1)c1ccc2c(c1)C(Cl)C(Cl)C(Cl)C2Cl
InChIInChI=1S/C20H15Cl5N2/c21-15-13-7-6-12(10-14(13)16(22)18(24)17(15)23)19(11-4-2-1-3-5-11)27-9-8-26-20(27)25/h1-10,15-19H
InChIKeyXSMZTKLYCFABHV-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 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
The IUPAC name of 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole (CID 54486267) is 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole.
What is the SMILES notation for 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
The canonical SMILES for 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole is Clc1nccn1C(c1ccccc1)c1ccc2c(c1)C(Cl)C(Cl)C(Cl)C2Cl.
What is the InChIKey of 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
The InChIKey is XSMZTKLYCFABHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl5N2/c21-15-13-7-6-12(10-14(13)16(22)18(24)17(15)23)19(11-4-2-1-3-5-11)27-9-8-26-20(27)25/h1-10,15-19H.
What are the key properties of 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole?
2-chloro-1-[phenyl-(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 2-chloro-1-[phenyl-(5,6,7,8-tetrachloro-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]imidazole is sourced from PubChem (CID 54486267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).