11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline

C60H92N2O6 — CID 101484638

IUPAC11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
SMILESCCCCCCCCCCOc1cc2nc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3nc2cc1OCCCCCC
InChIInChI=1S/C60H92N2O6/c1-7-13-19-25-26-27-28-34-40-68-58-46-52-51(45-57(58)67-39-33-24-18-12-6)61-59-49-43-55(65-37-31-22-16-10-4)53(63-35-29-20-14-8-2)41-47(49)48-42-54(64-36-30-21-15-9-3)56(44-50(48)60(59)62-52)66-38-32-23-17-11-5/h41-46H,7-40H2,1-6H3
InChIKeyGJNBHVNYOOQFDC-UHFFFAOYSA-N
MW937.40 g/mol
LogP18.40
Rot. Bonds40

About 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline

11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline (PubChem CID 101484638) has the molecular formula C60H92N2O6 and a molecular weight of 937.40 g/mol. Its IUPAC name is 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
PubChem CID101484638
Molecular FormulaC60H92N2O6
Molecular Weight937.40 g/mol
Exact Mass936.70
IUPAC Name11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
SMILESCCCCCCCCCCOc1cc2nc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3nc2cc1OCCCCCC
InChIInChI=1S/C60H92N2O6/c1-7-13-19-25-26-27-28-34-40-68-58-46-52-51(45-57(58)67-39-33-24-18-12-6)61-59-49-43-55(65-37-31-22-16-10-4)53(63-35-29-20-14-8-2)41-47(49)48-42-54(64-36-30-21-15-9-3)56(44-50(48)60(59)62-52)66-38-32-23-17-11-5/h41-46H,7-40H2,1-6H3
InChIKeyGJNBHVNYOOQFDC-UHFFFAOYSA-N
XLogP18.40
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.40
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'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

2,3,6,7,10-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
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
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
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
CID 132565096
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492

Frequently Asked Questions

What is the IUPAC name of 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline?
The IUPAC name of 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline (CID 101484638) is 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline?
The canonical SMILES for 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline is CCCCCCCCCCOc1cc2nc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3nc2cc1OCCCCCC.
What is the InChIKey of 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline?
The InChIKey is GJNBHVNYOOQFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N2O6/c1-7-13-19-25-26-27-28-34-40-68-58-46-52-51(45-57(58)67-39-33-24-18-12-6)61-59-49-43-55(65-37-31-22-16-10-4)53(63-35-29-20-14-8-2)41-47(49)48-42-54(64-36-30-21-15-9-3)56(44-50(48)60(59)62-52)66-38-32-23-17-11-5/h41-46H,7-40H2,1-6H3.
What are the key properties of 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline?
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline has a molecular weight of 937.40 g/mol, XLogP of 18.40, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 101484638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).