10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene

C78H72O6 — CID 132514167

IUPAC10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
SMILESCCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C78H72O6/c1-7-13-43-79-73-61-37-31-55-25-19-20-27-57-33-39-63-69(51-57)71-53-59(35-41-65(71)77(83-47-17-11-5)75(63)81-45-15-9-3)29-23-24-30-60-36-42-66-72(54-60)70-52-58(34-40-64(70)76(82-46-16-10-4)78(66)84-48-18-12-6)28-22-21-26-56-32-38-62(68(50-56)67(61)49-55)74(73)80-44-14-8-2/h31-42,49-54H,7-18,43-48H2,1-6H3
InChIKeyZSDRFEARXNDRES-UHFFFAOYSA-N
MW1105.43 g/mol
LogP14.97
Rot. Bonds24

About 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene

10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene (PubChem CID 132514167) has the molecular formula C78H72O6 and a molecular weight of 1105.43 g/mol. Its IUPAC name is 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene.

Molecular Properties

Compound Name10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
PubChem CID132514167
Molecular FormulaC78H72O6
Molecular Weight1105.43 g/mol
Exact Mass1104.53
IUPAC Name10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene
SMILESCCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C78H72O6/c1-7-13-43-79-73-61-37-31-55-25-19-20-27-57-33-39-63-69(51-57)71-53-59(35-41-65(71)77(83-47-17-11-5)75(63)81-45-15-9-3)29-23-24-30-60-36-42-66-72(54-60)70-52-58(34-40-64(70)76(82-46-16-10-4)78(66)84-48-18-12-6)28-22-21-26-56-32-38-62(68(50-56)67(61)49-55)74(73)80-44-14-8-2/h31-42,49-54H,7-18,43-48H2,1-6H3
InChIKeyZSDRFEARXNDRES-UHFFFAOYSA-N
XLogP14.97
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.43
LogP ≤ 514.97
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'}

Analyze 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
The IUPAC name of 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene (CID 132514167) is 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene.
What is the SMILES notation for 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
The canonical SMILES for 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene is CCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=3.
What is the InChIKey of 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
The InChIKey is ZSDRFEARXNDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72O6/c1-7-13-43-79-73-61-37-31-55-25-19-20-27-57-33-39-63-69(51-57)71-53-59(35-41-65(71)77(83-47-17-11-5)75(63)81-45-15-9-3)29-23-24-30-60-36-42-66-72(54-60)70-52-58(34-40-64(70)76(82-46-16-10-4)78(66)84-48-18-12-6)28-22-21-26-56-32-38-62(68(50-56)67(61)49-55)74(73)80-44-14-8-2/h31-42,49-54H,7-18,43-48H2,1-6H3.
What are the key properties of 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene?
10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene has a molecular weight of 1105.43 g/mol, XLogP of 14.97, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,24,25,38,39-hexabutoxydecacyclo[32.8.4.46,15.420,29.037,45.040,44.09,53.012,52.023,49.026,48]tetrapentaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,45,47,49,51,53-tritriacontaene is sourced from PubChem (CID 132514167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).