6,6,12,12-tetraoctylindeno[1,2-b]fluorene

C52H78 — CID 24764315

IUPAC6,6,12,12-tetraoctylindeno[1,2-b]fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C52H78/c1-5-9-13-17-21-29-37-51(38-30-22-18-14-10-6-2)47-35-27-25-33-43(47)45-42-50-46(41-49(45)51)44-34-26-28-36-48(44)52(50,39-31-23-19-15-11-7-3)40-32-24-20-16-12-8-4/h25-28,33-36,41-42H,5-24,29-32,37-40H2,1-4H3
InChIKeyYHHOWQKHLMRCLS-UHFFFAOYSA-N
MW703.20 g/mol
LogP17.22
Rot. Bonds28

About 6,6,12,12-tetraoctylindeno[1,2-b]fluorene

6,6,12,12-tetraoctylindeno[1,2-b]fluorene (PubChem CID 24764315) has the molecular formula C52H78 and a molecular weight of 703.20 g/mol. Its IUPAC name is 6,6,12,12-tetraoctylindeno[1,2-b]fluorene.

Molecular Properties

Compound Name6,6,12,12-tetraoctylindeno[1,2-b]fluorene
PubChem CID24764315
Molecular FormulaC52H78
Molecular Weight703.20 g/mol
Exact Mass702.61
IUPAC Name6,6,12,12-tetraoctylindeno[1,2-b]fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C52H78/c1-5-9-13-17-21-29-37-51(38-30-22-18-14-10-6-2)47-35-27-25-33-43(47)45-42-50-46(41-49(45)51)44-34-26-28-36-48(44)52(50,39-31-23-19-15-11-7-3)40-32-24-20-16-12-8-4/h25-28,33-36,41-42H,5-24,29-32,37-40H2,1-4H3
InChIKeyYHHOWQKHLMRCLS-UHFFFAOYSA-N
XLogP17.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.20
LogP ≤ 517.22
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 6,6,12,12-tetraoctylindeno[1,2-b]fluorene?
The IUPAC name of 6,6,12,12-tetraoctylindeno[1,2-b]fluorene (CID 24764315) is 6,6,12,12-tetraoctylindeno[1,2-b]fluorene.
What is the SMILES notation for 6,6,12,12-tetraoctylindeno[1,2-b]fluorene?
The canonical SMILES for 6,6,12,12-tetraoctylindeno[1,2-b]fluorene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 6,6,12,12-tetraoctylindeno[1,2-b]fluorene?
The InChIKey is YHHOWQKHLMRCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78/c1-5-9-13-17-21-29-37-51(38-30-22-18-14-10-6-2)47-35-27-25-33-43(47)45-42-50-46(41-49(45)51)44-34-26-28-36-48(44)52(50,39-31-23-19-15-11-7-3)40-32-24-20-16-12-8-4/h25-28,33-36,41-42H,5-24,29-32,37-40H2,1-4H3.
What are the key properties of 6,6,12,12-tetraoctylindeno[1,2-b]fluorene?
6,6,12,12-tetraoctylindeno[1,2-b]fluorene has a molecular weight of 703.20 g/mol, XLogP of 17.22, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,12,12-tetraoctylindeno[1,2-b]fluorene is sourced from PubChem (CID 24764315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).