3,6-bis(5-methylhexyl)-9H-fluorene

C27H38 — CID 141425162

IUPAC3,6-bis(5-methylhexyl)-9H-fluorene
SMILESCC(C)CCCCc1ccc2c(c1)-c1cc(CCCCC(C)C)ccc1C2
InChIInChI=1S/C27H38/c1-20(2)9-5-7-11-22-13-15-24-19-25-16-14-23(12-8-6-10-21(3)4)18-27(25)26(24)17-22/h13-18,20-21H,5-12,19H2,1-4H3
InChIKeyPTMIKTGPCYDPAM-UHFFFAOYSA-N
MW362.60 g/mol
LogP8.00
Rot. Bonds10

About 3,6-bis(5-methylhexyl)-9H-fluorene

3,6-bis(5-methylhexyl)-9H-fluorene (PubChem CID 141425162) has the molecular formula C27H38 and a molecular weight of 362.60 g/mol. Its IUPAC name is 3,6-bis(5-methylhexyl)-9H-fluorene.

Molecular Properties

Compound Name3,6-bis(5-methylhexyl)-9H-fluorene
PubChem CID141425162
Molecular FormulaC27H38
Molecular Weight362.60 g/mol
Exact Mass362.30
IUPAC Name3,6-bis(5-methylhexyl)-9H-fluorene
SMILESCC(C)CCCCc1ccc2c(c1)-c1cc(CCCCC(C)C)ccc1C2
InChIInChI=1S/C27H38/c1-20(2)9-5-7-11-22-13-15-24-19-25-16-14-23(12-8-6-10-21(3)4)18-27(25)26(24)17-22/h13-18,20-21H,5-12,19H2,1-4H3
InChIKeyPTMIKTGPCYDPAM-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 58.00
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 3,6-bis(5-methylhexyl)-9H-fluorene?
The IUPAC name of 3,6-bis(5-methylhexyl)-9H-fluorene (CID 141425162) is 3,6-bis(5-methylhexyl)-9H-fluorene.
What is the SMILES notation for 3,6-bis(5-methylhexyl)-9H-fluorene?
The canonical SMILES for 3,6-bis(5-methylhexyl)-9H-fluorene is CC(C)CCCCc1ccc2c(c1)-c1cc(CCCCC(C)C)ccc1C2.
What is the InChIKey of 3,6-bis(5-methylhexyl)-9H-fluorene?
The InChIKey is PTMIKTGPCYDPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38/c1-20(2)9-5-7-11-22-13-15-24-19-25-16-14-23(12-8-6-10-21(3)4)18-27(25)26(24)17-22/h13-18,20-21H,5-12,19H2,1-4H3.
What are the key properties of 3,6-bis(5-methylhexyl)-9H-fluorene?
3,6-bis(5-methylhexyl)-9H-fluorene has a molecular weight of 362.60 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(5-methylhexyl)-9H-fluorene is sourced from PubChem (CID 141425162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).