1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene

C25H26Br2Cl2 — CID 23179871

IUPAC1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene
SMILESCCCCCCc1cc(Cl)ccc1Cl.Cc1ccc(-c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C13H10Br2.C12H16Cl2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15;1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h2-8H,1H3;7-9H,2-6H2,1H3
InChIKeyDOUYBAOEMNXEQS-UHFFFAOYSA-N
MW557.20 g/mol
LogP10.30
Rot. Bonds6

About 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene

1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene (PubChem CID 23179871) has the molecular formula C25H26Br2Cl2 and a molecular weight of 557.20 g/mol. Its IUPAC name is 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene
PubChem CID23179871
Molecular FormulaC25H26Br2Cl2
Molecular Weight557.20 g/mol
Exact Mass553.98
IUPAC Name1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene
SMILESCCCCCCc1cc(Cl)ccc1Cl.Cc1ccc(-c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C13H10Br2.C12H16Cl2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15;1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h2-8H,1H3;7-9H,2-6H2,1H3
InChIKeyDOUYBAOEMNXEQS-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.20
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dibromo-2,5-bis(4-chloro-2-fluorophenyl)benzene
CID 154709389
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
1,4-dibromo-2,5-bis[(Z)-2-(2-bromo-5-chlorophenyl)ethenyl]benzene
CID 89425177
1-(3-Bromophenyl)-4-(2-chlorophenyl)-2-fluorobenzene
CID 91326561
4-(2-Bromophenyl)-1-(3-chlorophenyl)-2-fluorobenzene
CID 91502159
1-(5-Bromo-2-fluorophenyl)-2-chloro-4-(2,5-dichlorophenyl)-5-fluorobenzene
CID 123513311
2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene
CID 138701859
1-[4-[2-Bromo-4-(1-bromoethyl)phenyl]butyl]-2-chloro-4-fluorobenzene
CID 139494110
1-(2-Bromo-4-fluorophenyl)-3-(2-bromo-4-methylphenyl)-5-(2-chlorophenyl)benzene
CID 142438784
1-(3-Bromophenyl)-2-chloro-4-(2-fluorophenyl)benzene
CID 173507004
3-Bromo-2-(2-bromo-3-fluorophenyl)-1,4-dichloro-5-(3-fluorophenyl)benzene
CID 175807379
1-bromo-2-[(Z)-2-[2-bromo-4-[(Z)-2-(2-bromo-5-chlorophenyl)ethenyl]phenyl]ethenyl]-4-chlorobenzene
CID 134943215

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene?
The IUPAC name of 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene (CID 23179871) is 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene.
What is the SMILES notation for 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene?
The canonical SMILES for 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene is CCCCCCc1cc(Cl)ccc1Cl.Cc1ccc(-c2cc(Br)ccc2Br)cc1.
What is the InChIKey of 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene?
The InChIKey is DOUYBAOEMNXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2.C12H16Cl2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15;1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h2-8H,1H3;7-9H,2-6H2,1H3.
What are the key properties of 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene?
1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene has a molecular weight of 557.20 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene is sourced from PubChem (CID 23179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).