1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene

C30H28F18 — CID 154649197

IUPAC1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene
SMILESCC(c1ccc(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc1)c1ccc(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc1
InChIInChI=1S/C30H28F18/c1-18(21-6-2-19(3-7-21)10-23(31,32)12-25(35,36)14-27(39,40)16-29(43,44)45)22-8-4-20(5-9-22)11-24(33,34)13-26(37,38)15-28(41,42)17-30(46,47)48/h2-9,18H,10-17H2,1H3
InChIKeyAANHCXZVOUPLJM-UHFFFAOYSA-N
MW730.52 g/mol
LogP12.20
Rot. Bonds16

About 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene

1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene (PubChem CID 154649197) has the molecular formula C30H28F18 and a molecular weight of 730.52 g/mol. Its IUPAC name is 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene
PubChem CID154649197
Molecular FormulaC30H28F18
Molecular Weight730.52 g/mol
Exact Mass730.19
IUPAC Name1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene
SMILESCC(c1ccc(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc1)c1ccc(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc1
InChIInChI=1S/C30H28F18/c1-18(21-6-2-19(3-7-21)10-23(31,32)12-25(35,36)14-27(39,40)16-29(43,44)45)22-8-4-20(5-9-22)11-24(33,34)13-26(37,38)15-28(41,42)17-30(46,47)48/h2-9,18H,10-17H2,1H3
InChIKeyAANHCXZVOUPLJM-UHFFFAOYSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.52
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene?
The IUPAC name of 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene (CID 154649197) is 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene is CC(c1ccc(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc1)c1ccc(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc1.
What is the InChIKey of 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene?
The InChIKey is AANHCXZVOUPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F18/c1-18(21-6-2-19(3-7-21)10-23(31,32)12-25(35,36)14-27(39,40)16-29(43,44)45)22-8-4-20(5-9-22)11-24(33,34)13-26(37,38)15-28(41,42)17-30(46,47)48/h2-9,18H,10-17H2,1H3.
What are the key properties of 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene?
1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene has a molecular weight of 730.52 g/mol, XLogP of 12.20, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)-4-[1-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]ethyl]benzene is sourced from PubChem (CID 154649197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).