1,2,3,4-tetraoctylindeno[2,1-a]fluorene

C52H76 — CID 87959151

IUPAC1,2,3,4-tetraoctylindeno[2,1-a]fluorene
SMILESCCCCCCCCc1c(CCCCCCCC)c(CCCCCCCC)c2c(c1CCCCCCCC)=Cc1c3c(ccc1=2)=c1ccccc1=C3
InChIInChI=1S/C52H76/c1-5-9-13-17-21-25-33-43-44(34-26-22-18-14-10-6-2)47(36-28-24-20-16-12-8-4)52-48-38-37-46-42-32-30-29-31-41(42)39-49(46)50(48)40-51(52)45(43)35-27-23-19-15-11-7-3/h29-32,37-40H,5-28,33-36H2,1-4H3
InChIKeyZKOZLOAYMNNGBY-UHFFFAOYSA-N
MW701.18 g/mol
LogP14.16
Rot. Bonds28

About 1,2,3,4-tetraoctylindeno[2,1-a]fluorene

1,2,3,4-tetraoctylindeno[2,1-a]fluorene (PubChem CID 87959151) has the molecular formula C52H76 and a molecular weight of 701.18 g/mol. Its IUPAC name is 1,2,3,4-tetraoctylindeno[2,1-a]fluorene.

Molecular Properties

Compound Name1,2,3,4-tetraoctylindeno[2,1-a]fluorene
PubChem CID87959151
Molecular FormulaC52H76
Molecular Weight701.18 g/mol
Exact Mass700.59
IUPAC Name1,2,3,4-tetraoctylindeno[2,1-a]fluorene
SMILESCCCCCCCCc1c(CCCCCCCC)c(CCCCCCCC)c2c(c1CCCCCCCC)=Cc1c3c(ccc1=2)=c1ccccc1=C3
InChIInChI=1S/C52H76/c1-5-9-13-17-21-25-33-43-44(34-26-22-18-14-10-6-2)47(36-28-24-20-16-12-8-4)52-48-38-37-46-42-32-30-29-31-41(42)39-49(46)50(48)40-51(52)45(43)35-27-23-19-15-11-7-3/h29-32,37-40H,5-28,33-36H2,1-4H3
InChIKeyZKOZLOAYMNNGBY-UHFFFAOYSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.18
LogP ≤ 514.16
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetraoctylindeno[2,1-a]fluorene?
The IUPAC name of 1,2,3,4-tetraoctylindeno[2,1-a]fluorene (CID 87959151) is 1,2,3,4-tetraoctylindeno[2,1-a]fluorene.
What is the SMILES notation for 1,2,3,4-tetraoctylindeno[2,1-a]fluorene?
The canonical SMILES for 1,2,3,4-tetraoctylindeno[2,1-a]fluorene is CCCCCCCCc1c(CCCCCCCC)c(CCCCCCCC)c2c(c1CCCCCCCC)=Cc1c3c(ccc1=2)=c1ccccc1=C3.
What is the InChIKey of 1,2,3,4-tetraoctylindeno[2,1-a]fluorene?
The InChIKey is ZKOZLOAYMNNGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76/c1-5-9-13-17-21-25-33-43-44(34-26-22-18-14-10-6-2)47(36-28-24-20-16-12-8-4)52-48-38-37-46-42-32-30-29-31-41(42)39-49(46)50(48)40-51(52)45(43)35-27-23-19-15-11-7-3/h29-32,37-40H,5-28,33-36H2,1-4H3.
What are the key properties of 1,2,3,4-tetraoctylindeno[2,1-a]fluorene?
1,2,3,4-tetraoctylindeno[2,1-a]fluorene has a molecular weight of 701.18 g/mol, XLogP of 14.16, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetraoctylindeno[2,1-a]fluorene is sourced from PubChem (CID 87959151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).