2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene

C58H86O6 — CID 132991294

IUPAC2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
SMILESCCCCCCOc1cc2cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc2cc1OCCCCCC
InChIInChI=1S/C58H86O6/c1-7-13-19-25-31-59-53-39-45-37-47-48(38-46(45)40-54(53)60-32-26-20-14-8-2)50-42-56(62-34-28-22-16-10-4)58(64-36-30-24-18-12-6)44-52(50)51-43-57(63-35-29-23-17-11-5)55(41-49(47)51)61-33-27-21-15-9-3/h37-44H,7-36H2,1-6H3
InChIKeyGRVZGTNNQZIWOK-UHFFFAOYSA-N
MW879.32 g/mol
LogP18.05
Rot. Bonds36

About 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene

2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene (PubChem CID 132991294) has the molecular formula C58H86O6 and a molecular weight of 879.32 g/mol. Its IUPAC name is 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene.

Molecular Properties

Compound Name2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
PubChem CID132991294
Molecular FormulaC58H86O6
Molecular Weight879.32 g/mol
Exact Mass878.64
IUPAC Name2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
SMILESCCCCCCOc1cc2cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc2cc1OCCCCCC
InChIInChI=1S/C58H86O6/c1-7-13-19-25-31-59-53-39-45-37-47-48(38-46(45)40-54(53)60-32-26-20-14-8-2)50-42-56(62-34-28-22-16-10-4)58(64-36-30-24-18-12-6)44-52(50)51-43-57(63-35-29-23-17-11-5)55(41-49(47)51)61-33-27-21-15-9-3/h37-44H,7-36H2,1-6H3
InChIKeyGRVZGTNNQZIWOK-UHFFFAOYSA-N
XLogP18.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.32
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
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
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-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene?
The IUPAC name of 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene (CID 132991294) is 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene.
What is the SMILES notation for 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene?
The canonical SMILES for 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene is CCCCCCOc1cc2cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc2cc1OCCCCCC.
What is the InChIKey of 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene?
The InChIKey is GRVZGTNNQZIWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86O6/c1-7-13-19-25-31-59-53-39-45-37-47-48(38-46(45)40-54(53)60-32-26-20-14-8-2)50-42-56(62-34-28-22-16-10-4)58(64-36-30-24-18-12-6)44-52(50)51-43-57(63-35-29-23-17-11-5)55(41-49(47)51)61-33-27-21-15-9-3/h37-44H,7-36H2,1-6H3.
What are the key properties of 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene?
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene has a molecular weight of 879.32 g/mol, XLogP of 18.05, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene is sourced from PubChem (CID 132991294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).