2,6,10-tribromo-3,7,11-trihexoxytriphenylene

C36H45Br3O3 — CID 88922830

IUPAC2,6,10-tribromo-3,7,11-trihexoxytriphenylene
SMILESCCCCCCOc1cc2c(cc1Br)c1cc(OCCCCCC)c(Br)cc1c1cc(OCCCCCC)c(Br)cc21
InChIInChI=1S/C36H45Br3O3/c1-4-7-10-13-16-40-34-22-28-25(19-31(34)37)29-23-35(41-17-14-11-8-5-2)33(39)21-27(29)30-24-36(32(38)20-26(28)30)42-18-15-12-9-6-3/h19-24H,4-18H2,1-3H3
InChIKeyXGYJIGRMVGKQAS-UHFFFAOYSA-N
MW765.46 g/mol
LogP13.31
Rot. Bonds18

About 2,6,10-tribromo-3,7,11-trihexoxytriphenylene

2,6,10-tribromo-3,7,11-trihexoxytriphenylene (PubChem CID 88922830) has the molecular formula C36H45Br3O3 and a molecular weight of 765.46 g/mol. Its IUPAC name is 2,6,10-tribromo-3,7,11-trihexoxytriphenylene.

Molecular Properties

Compound Name2,6,10-tribromo-3,7,11-trihexoxytriphenylene
PubChem CID88922830
Molecular FormulaC36H45Br3O3
Molecular Weight765.46 g/mol
Exact Mass762.09
IUPAC Name2,6,10-tribromo-3,7,11-trihexoxytriphenylene
SMILESCCCCCCOc1cc2c(cc1Br)c1cc(OCCCCCC)c(Br)cc1c1cc(OCCCCCC)c(Br)cc21
InChIInChI=1S/C36H45Br3O3/c1-4-7-10-13-16-40-34-22-28-25(19-31(34)37)29-23-35(41-17-14-11-8-5-2)33(39)21-27(29)30-24-36(32(38)20-26(28)30)42-18-15-12-9-6-3/h19-24H,4-18H2,1-3H3
InChIKeyXGYJIGRMVGKQAS-UHFFFAOYSA-N
XLogP13.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.46
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
2,4-dibromo-1-heptoxybenzene
CID 101293515

Frequently Asked Questions

What is the IUPAC name of 2,6,10-tribromo-3,7,11-trihexoxytriphenylene?
The IUPAC name of 2,6,10-tribromo-3,7,11-trihexoxytriphenylene (CID 88922830) is 2,6,10-tribromo-3,7,11-trihexoxytriphenylene.
What is the SMILES notation for 2,6,10-tribromo-3,7,11-trihexoxytriphenylene?
The canonical SMILES for 2,6,10-tribromo-3,7,11-trihexoxytriphenylene is CCCCCCOc1cc2c(cc1Br)c1cc(OCCCCCC)c(Br)cc1c1cc(OCCCCCC)c(Br)cc21.
What is the InChIKey of 2,6,10-tribromo-3,7,11-trihexoxytriphenylene?
The InChIKey is XGYJIGRMVGKQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Br3O3/c1-4-7-10-13-16-40-34-22-28-25(19-31(34)37)29-23-35(41-17-14-11-8-5-2)33(39)21-27(29)30-24-36(32(38)20-26(28)30)42-18-15-12-9-6-3/h19-24H,4-18H2,1-3H3.
What are the key properties of 2,6,10-tribromo-3,7,11-trihexoxytriphenylene?
2,6,10-tribromo-3,7,11-trihexoxytriphenylene has a molecular weight of 765.46 g/mol, XLogP of 13.31, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10-tribromo-3,7,11-trihexoxytriphenylene is sourced from PubChem (CID 88922830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).