2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene

C46H84 — CID 175202039

IUPAC2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCCCCCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCCCCCC)c2ccc1=2
InChIInChI=1S/C46H84/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-44(46-42-41-45(43)46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3
InChIKeyMREPVJFGIXKHDM-UHFFFAOYSA-N
MW637.18 g/mol
LogP16.46
Rot. Bonds38

About 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene

2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene (PubChem CID 175202039) has the molecular formula C46H84 and a molecular weight of 637.18 g/mol. Its IUPAC name is 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene.

Molecular Properties

Compound Name2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
PubChem CID175202039
Molecular FormulaC46H84
Molecular Weight637.18 g/mol
Exact Mass636.66
IUPAC Name2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCCCCCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCCCCCC)c2ccc1=2
InChIInChI=1S/C46H84/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-44(46-42-41-45(43)46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3
InChIKeyMREPVJFGIXKHDM-UHFFFAOYSA-N
XLogP16.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-butyl-4-nonylbenzene
CID 59545302
3,4,9,10-tetradodecylpicene
CID 58426518
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Frequently Asked Questions

What is the IUPAC name of 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene?
The IUPAC name of 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene (CID 175202039) is 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene.
What is the SMILES notation for 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene?
The canonical SMILES for 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene is CCCCCCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCCCCCC)c2ccc1=2.
What is the InChIKey of 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene?
The InChIKey is MREPVJFGIXKHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-44(46-42-41-45(43)46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3.
What are the key properties of 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene?
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene has a molecular weight of 637.18 g/mol, XLogP of 16.46, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene is sourced from PubChem (CID 175202039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).