6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone

C74H108O8 — CID 10887676

IUPAC6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone
SMILESCCCCCCCCCCCCOc1cc2c(=O)ccc(=O)c2c2c1cc(OCCCCCCCCCCCC)c1c(OCCCCCCCCCCCC)cc3c(OCCCCCCCCCCCC)cc4c(=O)ccc(=O)c4c3c12
InChIInChI=1S/C74H108O8/c1-5-9-13-17-21-25-29-33-37-41-49-79-65-53-57-61(75)45-47-63(77)69(57)71-59(65)55-67(81-51-43-39-35-31-27-23-19-15-11-7-3)73-68(82-52-44-40-36-32-28-24-20-16-12-8-4)56-60-66(80-50-42-38-34-30-26-22-18-14-10-6-2)54-58-62(76)46-48-64(78)70(58)72(60)74(71)73/h45-48,53-56H,5-44,49-52H2,1-4H3
InChIKeyVVVACLLCXLXYQI-UHFFFAOYSA-N
MW1125.67 g/mol
LogP20.97
Rot. Bonds48

About 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone

6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone (PubChem CID 10887676) has the molecular formula C74H108O8 and a molecular weight of 1125.67 g/mol. Its IUPAC name is 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone.

Molecular Properties

Compound Name6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone
PubChem CID10887676
Molecular FormulaC74H108O8
Molecular Weight1125.67 g/mol
Exact Mass1124.80
IUPAC Name6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone
SMILESCCCCCCCCCCCCOc1cc2c(=O)ccc(=O)c2c2c1cc(OCCCCCCCCCCCC)c1c(OCCCCCCCCCCCC)cc3c(OCCCCCCCCCCCC)cc4c(=O)ccc(=O)c4c3c12
InChIInChI=1S/C74H108O8/c1-5-9-13-17-21-25-29-33-37-41-49-79-65-53-57-61(75)45-47-63(77)69(57)71-59(65)55-67(81-51-43-39-35-31-27-23-19-15-11-7-3)73-68(82-52-44-40-36-32-28-24-20-16-12-8-4)56-60-66(80-50-42-38-34-30-26-22-18-14-10-6-2)54-58-62(76)46-48-64(78)70(58)72(60)74(71)73/h45-48,53-56H,5-44,49-52H2,1-4H3
InChIKeyVVVACLLCXLXYQI-UHFFFAOYSA-N
XLogP20.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.67
LogP ≤ 520.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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
[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
CID 101334700
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-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
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
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830

Frequently Asked Questions

What is the IUPAC name of 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone?
The IUPAC name of 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone (CID 10887676) is 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone.
What is the SMILES notation for 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone?
The canonical SMILES for 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone is CCCCCCCCCCCCOc1cc2c(=O)ccc(=O)c2c2c1cc(OCCCCCCCCCCCC)c1c(OCCCCCCCCCCCC)cc3c(OCCCCCCCCCCCC)cc4c(=O)ccc(=O)c4c3c12.
What is the InChIKey of 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone?
The InChIKey is VVVACLLCXLXYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H108O8/c1-5-9-13-17-21-25-29-33-37-41-49-79-65-53-57-61(75)45-47-63(77)69(57)71-59(65)55-67(81-51-43-39-35-31-27-23-19-15-11-7-3)73-68(82-52-44-40-36-32-28-24-20-16-12-8-4)56-60-66(80-50-42-38-34-30-26-22-18-14-10-6-2)54-58-62(76)46-48-64(78)70(58)72(60)74(71)73/h45-48,53-56H,5-44,49-52H2,1-4H3.
What are the key properties of 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone?
6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone has a molecular weight of 1125.67 g/mol, XLogP of 20.97, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,9,11-tetradodecoxyhexahelicene-1,4,13,16-tetrone is sourced from PubChem (CID 10887676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).