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

C44H62 — CID 58987247

IUPAC6,6,12,12-tetrahexylindeno[1,2-b]fluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(CCCCCC)CCCCCC
InChIInChI=1S/C44H62/c1-5-9-13-21-29-43(30-22-14-10-6-2)39-27-19-17-25-35(39)37-34-42-38(33-41(37)43)36-26-18-20-28-40(36)44(42,31-23-15-11-7-3)32-24-16-12-8-4/h17-20,25-28,33-34H,5-16,21-24,29-32H2,1-4H3
InChIKeyYLRASXYYCPKFAA-UHFFFAOYSA-N
MW590.98 g/mol
LogP14.10
Rot. Bonds20

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

6,6,12,12-tetrahexylindeno[1,2-b]fluorene (PubChem CID 58987247) has the molecular formula C44H62 and a molecular weight of 590.98 g/mol. Its IUPAC name is 6,6,12,12-tetrahexylindeno[1,2-b]fluorene.

Molecular Properties

Compound Name6,6,12,12-tetrahexylindeno[1,2-b]fluorene
PubChem CID58987247
Molecular FormulaC44H62
Molecular Weight590.98 g/mol
Exact Mass590.49
IUPAC Name6,6,12,12-tetrahexylindeno[1,2-b]fluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(CCCCCC)CCCCCC
InChIInChI=1S/C44H62/c1-5-9-13-21-29-43(30-22-14-10-6-2)39-27-19-17-25-35(39)37-34-42-38(33-41(37)43)36-26-18-20-28-40(36)44(42,31-23-15-11-7-3)32-24-16-12-8-4/h17-20,25-28,33-34H,5-16,21-24,29-32H2,1-4H3
InChIKeyYLRASXYYCPKFAA-UHFFFAOYSA-N
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 514.10
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-tetrahexylindeno[1,2-b]fluorene?
The IUPAC name of 6,6,12,12-tetrahexylindeno[1,2-b]fluorene (CID 58987247) is 6,6,12,12-tetrahexylindeno[1,2-b]fluorene.
What is the SMILES notation for 6,6,12,12-tetrahexylindeno[1,2-b]fluorene?
The canonical SMILES for 6,6,12,12-tetrahexylindeno[1,2-b]fluorene is CCCCCCC1(CCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(CCCCCC)CCCCCC.
What is the InChIKey of 6,6,12,12-tetrahexylindeno[1,2-b]fluorene?
The InChIKey is YLRASXYYCPKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62/c1-5-9-13-21-29-43(30-22-14-10-6-2)39-27-19-17-25-35(39)37-34-42-38(33-41(37)43)36-26-18-20-28-40(36)44(42,31-23-15-11-7-3)32-24-16-12-8-4/h17-20,25-28,33-34H,5-16,21-24,29-32H2,1-4H3.
What are the key properties of 6,6,12,12-tetrahexylindeno[1,2-b]fluorene?
6,6,12,12-tetrahexylindeno[1,2-b]fluorene has a molecular weight of 590.98 g/mol, XLogP of 14.10, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,12,12-tetrahexylindeno[1,2-b]fluorene is sourced from PubChem (CID 58987247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).