1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene

C22H27Br2Cl — CID 144874601

IUPAC1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene
SMILESCc1cc(CCCCCCCCCc2ccc(Br)c(Cl)c2)ccc1Br
InChIInChI=1S/C22H27Br2Cl/c1-17-15-18(11-13-20(17)23)9-7-5-3-2-4-6-8-10-19-12-14-21(24)22(25)16-19/h11-16H,2-10H2,1H3
InChIKeyJQGSUDCZASDILB-UHFFFAOYSA-N
MW486.72 g/mol
LogP8.69
Rot. Bonds10

About 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene

1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene (PubChem CID 144874601) has the molecular formula C22H27Br2Cl and a molecular weight of 486.72 g/mol. Its IUPAC name is 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene
PubChem CID144874601
Molecular FormulaC22H27Br2Cl
Molecular Weight486.72 g/mol
Exact Mass484.02
IUPAC Name1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene
SMILESCc1cc(CCCCCCCCCc2ccc(Br)c(Cl)c2)ccc1Br
InChIInChI=1S/C22H27Br2Cl/c1-17-15-18(11-13-20(17)23)9-7-5-3-2-4-6-8-10-19-12-14-21(24)22(25)16-19/h11-16H,2-10H2,1H3
InChIKeyJQGSUDCZASDILB-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 58.69
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

3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine
CID 82293297
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
6-(4-bromo-3-methylphenyl)hexan-3-amine
CID 83936315
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
1,2-dibromo-4-hexylbenzene
CID 54422362
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302
N-[(4-bromo-3-chlorophenyl)methyl]-N-ethylethanamine
CID 74889407
2-bromo-4-butyl-1-chlorobenzene
CID 50997862
2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
4-(2-azidoethyl)-1-bromo-2-chlorobenzene
CID 151119459
N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 66480115
1,2-dimethyl-4-octylbenzene
CID 14044616

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene?
The IUPAC name of 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene (CID 144874601) is 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene?
The canonical SMILES for 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene is Cc1cc(CCCCCCCCCc2ccc(Br)c(Cl)c2)ccc1Br.
What is the InChIKey of 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene?
The InChIKey is JQGSUDCZASDILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br2Cl/c1-17-15-18(11-13-20(17)23)9-7-5-3-2-4-6-8-10-19-12-14-21(24)22(25)16-19/h11-16H,2-10H2,1H3.
What are the key properties of 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene?
1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene has a molecular weight of 486.72 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene is sourced from PubChem (CID 144874601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).