2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene

C64H98O6 — CID 122383547

IUPAC2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3cc4cc(OC)c(OC)cc4cc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C64H98O6/c1-7-11-15-19-23-27-31-35-39-67-61-47-55-53-43-51-45-59(65-5)60(66-6)46-52(51)44-54(53)56-48-62(68-40-36-32-28-24-20-16-12-8-2)64(70-42-38-34-30-26-22-18-14-10-4)50-58(56)57(55)49-63(61)69-41-37-33-29-25-21-17-13-9-3/h43-50H,7-42H2,1-6H3
InChIKeyXUZKWULUNOCSHW-UHFFFAOYSA-N
MW963.48 g/mol
LogP20.39
Rot. Bonds42

About 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene

2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene (PubChem CID 122383547) has the molecular formula C64H98O6 and a molecular weight of 963.48 g/mol. Its IUPAC name is 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene.

Molecular Properties

Compound Name2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
PubChem CID122383547
Molecular FormulaC64H98O6
Molecular Weight963.48 g/mol
Exact Mass962.74
IUPAC Name2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3cc4cc(OC)c(OC)cc4cc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C64H98O6/c1-7-11-15-19-23-27-31-35-39-67-61-47-55-53-43-51-45-59(65-5)60(66-6)46-52(51)44-54(53)56-48-62(68-40-36-32-28-24-20-16-12-8-2)64(70-42-38-34-30-26-22-18-14-10-4)50-58(56)57(55)49-63(61)69-41-37-33-29-25-21-17-13-9-3/h43-50H,7-42H2,1-6H3
InChIKeyXUZKWULUNOCSHW-UHFFFAOYSA-N
XLogP20.39
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.48
LogP ≤ 520.39
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

2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
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-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene?
The IUPAC name of 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene (CID 122383547) is 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene.
What is the SMILES notation for 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene?
The canonical SMILES for 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene is CCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3cc4cc(OC)c(OC)cc4cc3c2cc1OCCCCCCCCCC.
What is the InChIKey of 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene?
The InChIKey is XUZKWULUNOCSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H98O6/c1-7-11-15-19-23-27-31-35-39-67-61-47-55-53-43-51-45-59(65-5)60(66-6)46-52(51)44-54(53)56-48-62(68-40-36-32-28-24-20-16-12-8-2)64(70-42-38-34-30-26-22-18-14-10-4)50-58(56)57(55)49-63(61)69-41-37-33-29-25-21-17-13-9-3/h43-50H,7-42H2,1-6H3.
What are the key properties of 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene?
2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene has a molecular weight of 963.48 g/mol, XLogP of 20.39, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene is sourced from PubChem (CID 122383547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).