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

C80H126O8 — CID 100946508

IUPAC4,5,9,10,15,16,20,21-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
SMILESCCCCCCCOc1cc2c(cc1OCCCCCCC)c1c(OCCCCCCC)c(OCCCCCCC)cc3c4cc(OCCCCCCC)c(OCCCCCCC)cc4c4c(OCCCCCCC)c(OCCCCCCC)cc2c4c31
InChIInChI=1S/C80H126O8/c1-9-17-25-33-41-49-81-69-57-63-65-61-73(85-53-45-37-29-21-13-5)80(88-56-48-40-32-24-16-8)78-68-60-72(84-52-44-36-28-20-12-4)70(82-50-42-34-26-18-10-2)58-64(68)66-62-74(86-54-46-38-30-22-14-6)79(87-55-47-39-31-23-15-7)77(76(66)75(65)78)67(63)59-71(69)83-51-43-35-27-19-11-3/h57-62H,9-56H2,1-8H3
InChIKeyDEXOXEVVWLOSGN-UHFFFAOYSA-N
MW1215.88 g/mol
LogP25.68
Rot. Bonds56

About 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

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 (PubChem CID 100946508) has the molecular formula C80H126O8 and a molecular weight of 1215.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,9,10,15,16,20,21-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
PubChem CID100946508
Molecular FormulaC80H126O8
Molecular Weight1215.88 g/mol
Exact Mass1214.95
IUPAC Name4,5,9,10,15,16,20,21-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
SMILESCCCCCCCOc1cc2c(cc1OCCCCCCC)c1c(OCCCCCCC)c(OCCCCCCC)cc3c4cc(OCCCCCCC)c(OCCCCCCC)cc4c4c(OCCCCCCC)c(OCCCCCCC)cc2c4c31
InChIInChI=1S/C80H126O8/c1-9-17-25-33-41-49-81-69-57-63-65-61-73(85-53-45-37-29-21-13-5)80(88-56-48-40-32-24-16-8)78-68-60-72(84-52-44-36-28-20-12-4)70(82-50-42-34-26-18-10-2)58-64(68)66-62-74(86-54-46-38-30-22-14-6)79(87-55-47-39-31-23-15-7)77(76(66)75(65)78)67(63)59-71(69)83-51-43-35-27-19-11-3/h57-62H,9-56H2,1-8H3
InChIKeyDEXOXEVVWLOSGN-UHFFFAOYSA-N
XLogP25.68
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.88
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
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
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
CID 102298537
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCOc1cc2c(cc1OCCCCCCC)c1c(OCCCCCCC)c(OCCCCCCC)cc3c4cc(OCCCCCCC)c(OCCCCCCC)cc4c4c(OCCCCCCC)c(OCCCCCCC)cc2c4c31.
What is the InChIKey of 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?
The InChIKey is DEXOXEVVWLOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H126O8/c1-9-17-25-33-41-49-81-69-57-63-65-61-73(85-53-45-37-29-21-13-5)80(88-56-48-40-32-24-16-8)78-68-60-72(84-52-44-36-28-20-12-4)70(82-50-42-34-26-18-10-2)58-64(68)66-62-74(86-54-46-38-30-22-14-6)79(87-55-47-39-31-23-15-7)77(76(66)75(65)78)67(63)59-71(69)83-51-43-35-27-19-11-3/h57-62H,9-56H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1215.88 g/mol, XLogP of 25.68, 56 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100946508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).