6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol

C31H14F20O2 — CID 132961636

IUPAC6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol
SMILESOC1(C(F)(F)F)c2cc3ccccc3cc2C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3ccccc3cc21
InChIInChI=1S/C31H14F20O2/c32-23(33,24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)31(49,50)51)21(52)17-9-13-5-1-3-7-15(13)11-19(17)22(53,30(46,47)48)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12,52-53H
InChIKeySLDABUVXBTYODH-UHFFFAOYSA-N
MW798.41 g/mol
LogP10.35
Rot. Bonds7

About 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol

6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol (PubChem CID 132961636) has the molecular formula C31H14F20O2 and a molecular weight of 798.41 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol
PubChem CID132961636
Molecular FormulaC31H14F20O2
Molecular Weight798.41 g/mol
Exact Mass798.07
IUPAC Name6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol
SMILESOC1(C(F)(F)F)c2cc3ccccc3cc2C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3ccccc3cc21
InChIInChI=1S/C31H14F20O2/c32-23(33,24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)31(49,50)51)21(52)17-9-13-5-1-3-7-15(13)11-19(17)22(53,30(46,47)48)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12,52-53H
InChIKeySLDABUVXBTYODH-UHFFFAOYSA-N
XLogP10.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.41
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol with MolForge

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Related Compounds

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,3-dihydroinden-2-ol
CID 150258584
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-naphthalen-2-yloctan-1-ol
CID 150329272
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene
CID 102598930
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dihydroinden-2-ol
CID 151156434
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
CID 138756618
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)naphthalene
CID 12871981
6,13-bis(2,4,6-trimethylphenyl)pentacene-6,13-diol
CID 141153734
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosan-2-ol
CID 139882663
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecan-2-ol
CID 141075159
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 12871968
2-(4-fluorophenyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492604
9-hydroxy-9-(trifluoromethyl)fluorene-2-carbonitrile
CID 59493029

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol (CID 132961636) is 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol is OC1(C(F)(F)F)c2cc3ccccc3cc2C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3ccccc3cc21.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol?
The InChIKey is SLDABUVXBTYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F20O2/c32-23(33,24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)31(49,50)51)21(52)17-9-13-5-1-3-7-15(13)11-19(17)22(53,30(46,47)48)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12,52-53H.
What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol?
6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol has a molecular weight of 798.41 g/mol, XLogP of 10.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-13-(trifluoromethyl)pentacene-6,13-diol is sourced from PubChem (CID 132961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).