benzene;benzylbenzene;chloromethylbenzene;ethylbenzene

C47H47Cl — CID 157380192

IUPACbenzene;benzylbenzene;chloromethylbenzene;ethylbenzene
SMILESCCc1ccccc1.ClCc1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccccc1
InChIInChI=1S/2C13H12.C8H10.C7H7Cl.C6H6/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h2*1-10H,11H2;3-7H,2H2,1H3;1-5H,6H2;1-6H
InChIKeyBKUFFKGDPUAOGP-UHFFFAOYSA-N
MW647.35 g/mol
LogP12.92
Rot. Bonds6

About benzene;benzylbenzene;chloromethylbenzene;ethylbenzene

benzene;benzylbenzene;chloromethylbenzene;ethylbenzene (PubChem CID 157380192) has the molecular formula C47H47Cl and a molecular weight of 647.35 g/mol. Its IUPAC name is benzene;benzylbenzene;chloromethylbenzene;ethylbenzene.

Molecular Properties

Compound Namebenzene;benzylbenzene;chloromethylbenzene;ethylbenzene
PubChem CID157380192
Molecular FormulaC47H47Cl
Molecular Weight647.35 g/mol
Exact Mass646.34
IUPAC Namebenzene;benzylbenzene;chloromethylbenzene;ethylbenzene
SMILESCCc1ccccc1.ClCc1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccccc1
InChIInChI=1S/2C13H12.C8H10.C7H7Cl.C6H6/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h2*1-10H,11H2;3-7H,2H2,1H3;1-5H,6H2;1-6H
InChIKeyBKUFFKGDPUAOGP-UHFFFAOYSA-N
XLogP12.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.35
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzene;benzylbenzene;chloromethylbenzene;ethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-ethylbenzene;methane
CID 144571765
chloromethylbenzene;N-methylmethanamine
CID 21478070
ethylcyclodecapentaene
CID 90861705
ethylbenzene;N-methylmethanamine
CID 19063869
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
CID 18435300
CID 18435300
ethylbenzene;molybdenum
CID 161189179
chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
chloro hypochlorite;ethylbenzene
CID 159036080
ethylbenzene;propane;hydroiodide
CID 142182216

Frequently Asked Questions

What is the IUPAC name of benzene;benzylbenzene;chloromethylbenzene;ethylbenzene?
The IUPAC name of benzene;benzylbenzene;chloromethylbenzene;ethylbenzene (CID 157380192) is benzene;benzylbenzene;chloromethylbenzene;ethylbenzene.
What is the SMILES notation for benzene;benzylbenzene;chloromethylbenzene;ethylbenzene?
The canonical SMILES for benzene;benzylbenzene;chloromethylbenzene;ethylbenzene is CCc1ccccc1.ClCc1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccccc1.
What is the InChIKey of benzene;benzylbenzene;chloromethylbenzene;ethylbenzene?
The InChIKey is BKUFFKGDPUAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12.C8H10.C7H7Cl.C6H6/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h2*1-10H,11H2;3-7H,2H2,1H3;1-5H,6H2;1-6H.
What are the key properties of benzene;benzylbenzene;chloromethylbenzene;ethylbenzene?
benzene;benzylbenzene;chloromethylbenzene;ethylbenzene has a molecular weight of 647.35 g/mol, XLogP of 12.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzylbenzene;chloromethylbenzene;ethylbenzene is sourced from PubChem (CID 157380192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).