2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene

C104H183BrO6 — CID 133083329

IUPAC2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCBr)c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc21
InChIInChI=1S/C104H183BrO6/c1-6-11-16-21-26-31-36-41-46-51-56-61-67-74-81-106-99-87-93-94-88-100(107-82-75-68-62-57-52-47-42-37-32-27-22-17-12-7-2)102(109-84-77-70-64-59-54-49-44-39-34-29-24-19-14-9-4)90-96(94)98-92-104(111-86-79-72-66-73-80-105)103(110-85-78-71-65-60-55-50-45-40-35-30-25-20-15-10-5)91-97(98)95(93)89-101(99)108-83-76-69-63-58-53-48-43-38-33-28-23-18-13-8-3/h87-92H,6-86H2,1-5H3
InChIKeyQPGXODDDJFDIMT-UHFFFAOYSA-N
MW1609.51 g/mol
LogP36.78
Rot. Bonds87

About 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene

2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene (PubChem CID 133083329) has the molecular formula C104H183BrO6 and a molecular weight of 1609.51 g/mol. Its IUPAC name is 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene.

Molecular Properties

Compound Name2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
PubChem CID133083329
Molecular FormulaC104H183BrO6
Molecular Weight1609.51 g/mol
Exact Mass1607.32
IUPAC Name2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
SMILESCCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCBr)c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc21
InChIInChI=1S/C104H183BrO6/c1-6-11-16-21-26-31-36-41-46-51-56-61-67-74-81-106-99-87-93-94-88-100(107-82-75-68-62-57-52-47-42-37-32-27-22-17-12-7-2)102(109-84-77-70-64-59-54-49-44-39-34-29-24-19-14-9-4)90-96(94)98-92-104(111-86-79-72-66-73-80-105)103(110-85-78-71-65-60-55-50-45-40-35-30-25-20-15-10-5)91-97(98)95(93)89-101(99)108-83-76-69-63-58-53-48-43-38-33-28-23-18-13-8-3/h87-92H,6-86H2,1-5H3
InChIKeyQPGXODDDJFDIMT-UHFFFAOYSA-N
XLogP36.78
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds87
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001609.51
LogP ≤ 536.78
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'}

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Related Compounds

2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
CID 101044161
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
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-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene?
The IUPAC name of 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene (CID 133083329) is 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene.
What is the SMILES notation for 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene?
The canonical SMILES for 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene is CCCCCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCBr)c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc1c1cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc21.
What is the InChIKey of 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene?
The InChIKey is QPGXODDDJFDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H183BrO6/c1-6-11-16-21-26-31-36-41-46-51-56-61-67-74-81-106-99-87-93-94-88-100(107-82-75-68-62-57-52-47-42-37-32-27-22-17-12-7-2)102(109-84-77-70-64-59-54-49-44-39-34-29-24-19-14-9-4)90-96(94)98-92-104(111-86-79-72-66-73-80-105)103(110-85-78-71-65-60-55-50-45-40-35-30-25-20-15-10-5)91-97(98)95(93)89-101(99)108-83-76-69-63-58-53-48-43-38-33-28-23-18-13-8-3/h87-92H,6-86H2,1-5H3.
What are the key properties of 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene?
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene has a molecular weight of 1609.51 g/mol, XLogP of 36.78, 87 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene is sourced from PubChem (CID 133083329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).