8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene

C46H44O2 — CID 100940951

IUPAC8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)=C=C=C=C=c1ccccc1=C=C=C=C=c1ccccc1=C=C=C=C=2
InChIInChI=1S/C46H44O2/c1-3-5-7-9-11-23-35-47-45-37-43-33-21-19-31-41-29-17-15-27-39(41)25-13-14-26-40-28-16-18-30-42(40)32-20-22-34-44(43)38-46(45)48-36-24-12-10-8-6-4-2/h15-18,27-30,37-38H,3-12,23-24,35-36H2,1-2H3
InChIKeyJIYPIBYHYSKLIH-UHFFFAOYSA-N
MW628.86 g/mol
LogP6.45
Rot. Bonds16

About 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene

8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene (PubChem CID 100940951) has the molecular formula C46H44O2 and a molecular weight of 628.86 g/mol. Its IUPAC name is 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene.

Molecular Properties

Compound Name8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene
PubChem CID100940951
Molecular FormulaC46H44O2
Molecular Weight628.86 g/mol
Exact Mass628.33
IUPAC Name8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)=C=C=C=C=c1ccccc1=C=C=C=C=c1ccccc1=C=C=C=C=2
InChIInChI=1S/C46H44O2/c1-3-5-7-9-11-23-35-47-45-37-43-33-21-19-31-41-29-17-15-27-39(41)25-13-14-26-40-28-16-18-30-42(40)32-20-22-34-44(43)38-46(45)48-36-24-12-10-8-6-4-2/h15-18,27-30,37-38H,3-12,23-24,35-36H2,1-2H3
InChIKeyJIYPIBYHYSKLIH-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
The IUPAC name of 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene (CID 100940951) is 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene.
What is the SMILES notation for 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
The canonical SMILES for 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)=C=C=C=C=c1ccccc1=C=C=C=C=c1ccccc1=C=C=C=C=2.
What is the InChIKey of 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
The InChIKey is JIYPIBYHYSKLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44O2/c1-3-5-7-9-11-23-35-47-45-37-43-33-21-19-31-41-29-17-15-27-39(41)25-13-14-26-40-28-16-18-30-42(40)32-20-22-34-44(43)38-46(45)48-36-24-12-10-8-6-4-2/h15-18,27-30,37-38H,3-12,23-24,35-36H2,1-2H3.
What are the key properties of 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene?
8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene has a molecular weight of 628.86 g/mol, XLogP of 6.45, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dioctoxytetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene is sourced from PubChem (CID 100940951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).