2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene

C66H108O6 — CID 86203884

IUPAC2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C66H108O6/c1-7-13-19-23-27-31-35-39-45-69-63-51-57-55-49-61(67-43-17-11-5)62(68-44-18-12-6)50-56(55)58-52-64(70-46-40-36-32-28-24-20-14-8-2)66(72-48-42-38-34-30-26-22-16-10-4)54-60(58)59(57)53-65(63)71-47-41-37-33-29-25-21-15-9-3/h49-54H,7-48H2,1-6H3
InChIKeyDFMVWPAIJDNSSV-UHFFFAOYSA-N
MW997.58 g/mol
LogP21.58
Rot. Bonds48

About 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene

2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene (PubChem CID 86203884) has the molecular formula C66H108O6 and a molecular weight of 997.58 g/mol. Its IUPAC name is 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene.

Molecular Properties

Compound Name2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
PubChem CID86203884
Molecular FormulaC66H108O6
Molecular Weight997.58 g/mol
Exact Mass996.81
IUPAC Name2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C66H108O6/c1-7-13-19-23-27-31-35-39-45-69-63-51-57-55-49-61(67-43-17-11-5)62(68-44-18-12-6)50-56(55)58-52-64(70-46-40-36-32-28-24-20-14-8-2)66(72-48-42-38-34-30-26-22-16-10-4)54-60(58)59(57)53-65(63)71-47-41-37-33-29-25-21-15-9-3/h49-54H,7-48H2,1-6H3
InChIKeyDFMVWPAIJDNSSV-UHFFFAOYSA-N
XLogP21.58
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.58
LogP ≤ 521.58
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_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
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
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
CID 101044161
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene?
The IUPAC name of 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene (CID 86203884) is 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene.
What is the SMILES notation for 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene?
The canonical SMILES for 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene is CCCCCCCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c2cc1OCCCCCCCCCC.
What is the InChIKey of 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene?
The InChIKey is DFMVWPAIJDNSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H108O6/c1-7-13-19-23-27-31-35-39-45-69-63-51-57-55-49-61(67-43-17-11-5)62(68-44-18-12-6)50-56(55)58-52-64(70-46-40-36-32-28-24-20-14-8-2)66(72-48-42-38-34-30-26-22-16-10-4)54-60(58)59(57)53-65(63)71-47-41-37-33-29-25-21-15-9-3/h49-54H,7-48H2,1-6H3.
What are the key properties of 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene?
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene has a molecular weight of 997.58 g/mol, XLogP of 21.58, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene is sourced from PubChem (CID 86203884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).