1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene

C24H31Br5O2 — CID 161271933

IUPAC1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
SMILESBrc1cc(Br)cc(Br)c1.CCCCCCOc1cc(Br)c(OCCCCCC)cc1Br
InChIInChI=1S/C18H28Br2O2.C6H3Br3/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2;7-4-1-5(8)3-6(9)2-4/h13-14H,3-12H2,1-2H3;1-3H
InChIKeyVDXZJDRBWCKINP-UHFFFAOYSA-N
MW751.03 g/mol
LogP11.10
Rot. Bonds12

About 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene

1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene (PubChem CID 161271933) has the molecular formula C24H31Br5O2 and a molecular weight of 751.03 g/mol. Its IUPAC name is 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
PubChem CID161271933
Molecular FormulaC24H31Br5O2
Molecular Weight751.03 g/mol
Exact Mass745.82
IUPAC Name1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
SMILESBrc1cc(Br)cc(Br)c1.CCCCCCOc1cc(Br)c(OCCCCCC)cc1Br
InChIInChI=1S/C18H28Br2O2.C6H3Br3/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2;7-4-1-5(8)3-6(9)2-4/h13-14H,3-12H2,1-2H3;1-3H
InChIKeyVDXZJDRBWCKINP-UHFFFAOYSA-N
XLogP11.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
1,2,4-tribromo-5-butoxybenzene
CID 101293487
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-bromo-3-heptoxyaniline
CID 103008551
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
5-bromo-4-hexoxypyridin-2-amine
CID 153440558
3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
CID 58849598

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene?
The IUPAC name of 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene (CID 161271933) is 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene.
What is the SMILES notation for 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene?
The canonical SMILES for 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene is Brc1cc(Br)cc(Br)c1.CCCCCCOc1cc(Br)c(OCCCCCC)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene?
The InChIKey is VDXZJDRBWCKINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Br2O2.C6H3Br3/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2;7-4-1-5(8)3-6(9)2-4/h13-14H,3-12H2,1-2H3;1-3H.
What are the key properties of 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene?
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene has a molecular weight of 751.03 g/mol, XLogP of 11.10, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene is sourced from PubChem (CID 161271933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).