2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene

C53H81BrO6 — CID 102400325

IUPAC2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCBr)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C53H81BrO6/c1-6-11-16-23-30-55-48-36-42-43-37-49(56-31-24-17-12-7-2)51(58-33-26-19-14-9-4)39-45(43)47-41-53(60-35-28-21-22-29-54)52(59-34-27-20-15-10-5)40-46(47)44(42)38-50(48)57-32-25-18-13-8-3/h36-41H,6-35H2,1-5H3
InChIKeyGSHUOQYDQYUDSO-UHFFFAOYSA-N
MW894.13 g/mol
LogP16.89
Rot. Bonds36

About 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene

2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene (PubChem CID 102400325) has the molecular formula C53H81BrO6 and a molecular weight of 894.13 g/mol. Its IUPAC name is 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene.

Molecular Properties

Compound Name2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
PubChem CID102400325
Molecular FormulaC53H81BrO6
Molecular Weight894.13 g/mol
Exact Mass892.52
IUPAC Name2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCBr)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C53H81BrO6/c1-6-11-16-23-30-55-48-36-42-43-37-49(56-31-24-17-12-7-2)51(58-33-26-19-14-9-4)39-45(43)47-41-53(60-35-28-21-22-29-54)52(59-34-27-20-15-10-5)40-46(47)44(42)38-50(48)57-32-25-18-13-8-3/h36-41H,6-35H2,1-5H3
InChIKeyGSHUOQYDQYUDSO-UHFFFAOYSA-N
XLogP16.89
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.13
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene with MolForge

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Related Compounds

2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
CID 101044161
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
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
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene?
The IUPAC name of 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene (CID 102400325) is 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene.
What is the SMILES notation for 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene?
The canonical SMILES for 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCBr)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene?
The InChIKey is GSHUOQYDQYUDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H81BrO6/c1-6-11-16-23-30-55-48-36-42-43-37-49(56-31-24-17-12-7-2)51(58-33-26-19-14-9-4)39-45(43)47-41-53(60-35-28-21-22-29-54)52(59-34-27-20-15-10-5)40-46(47)44(42)38-50(48)57-32-25-18-13-8-3/h36-41H,6-35H2,1-5H3.
What are the key properties of 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene?
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene has a molecular weight of 894.13 g/mol, XLogP of 16.89, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene is sourced from PubChem (CID 102400325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).