1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene

C18H12Br10 — CID 87754350

IUPAC1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene
SMILESCc1cccc(C(Br)(c2ccccc2)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br)c1
InChIInChI=1S/C18H12Br10/c1-11-6-5-9-13(10-11)14(19,12-7-3-2-4-8-12)15(20,21)16(22,23)17(24,25)18(26,27)28/h2-10H,1H3
InChIKeySSXKLAYUMWMMLE-UHFFFAOYSA-N
MW1027.33 g/mol
LogP10.93
Rot. Bonds5

About 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene

1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene (PubChem CID 87754350) has the molecular formula C18H12Br10 and a molecular weight of 1027.33 g/mol. Its IUPAC name is 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene
PubChem CID87754350
Molecular FormulaC18H12Br10
Molecular Weight1027.33 g/mol
Exact Mass1017.28
IUPAC Name1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene
SMILESCc1cccc(C(Br)(c2ccccc2)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br)c1
InChIInChI=1S/C18H12Br10/c1-11-6-5-9-13(10-11)14(19,12-7-3-2-4-8-12)15(20,21)16(22,23)17(24,25)18(26,27)28/h2-10H,1H3
InChIKeySSXKLAYUMWMMLE-UHFFFAOYSA-N
XLogP10.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.33
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000
1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene
CID 57003007
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
ethane;3-methyl-N-tritylaniline
CID 143156765
1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene
CID 90697476
1-(1,1-dichloroprop-2-enyl)-3-methylbenzene
CID 582368
1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene
CID 173473561
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
aniline;3-methylaniline
CID 70490422
[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol
CID 150288864

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene?
The IUPAC name of 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene (CID 87754350) is 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene.
What is the SMILES notation for 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene?
The canonical SMILES for 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene is Cc1cccc(C(Br)(c2ccccc2)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)Br)c1.
What is the InChIKey of 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene?
The InChIKey is SSXKLAYUMWMMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br10/c1-11-6-5-9-13(10-11)14(19,12-7-3-2-4-8-12)15(20,21)16(22,23)17(24,25)18(26,27)28/h2-10H,1H3.
What are the key properties of 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene?
1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene has a molecular weight of 1027.33 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene is sourced from PubChem (CID 87754350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).