6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene

C29H12F16 — CID 102598930

IUPAC6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene
SMILESFC(F)(F)c1c2cc3ccccc3cc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3ccccc3cc12
InChIInChI=1S/C29H12F16/c30-23(31,25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45)21-17-9-13-5-1-3-7-15(13)11-19(17)22(24(32,33)34)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12H
InChIKeyNBRTYWFYEHASGY-UHFFFAOYSA-N
MW664.38 g/mol
LogP11.51
Rot. Bonds5

About 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene

6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene (PubChem CID 102598930) has the molecular formula C29H12F16 and a molecular weight of 664.38 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene
PubChem CID102598930
Molecular FormulaC29H12F16
Molecular Weight664.38 g/mol
Exact Mass664.07
IUPAC Name6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene
SMILESFC(F)(F)c1c2cc3ccccc3cc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3ccccc3cc12
InChIInChI=1S/C29H12F16/c30-23(31,25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45)21-17-9-13-5-1-3-7-15(13)11-19(17)22(24(32,33)34)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12H
InChIKeyNBRTYWFYEHASGY-UHFFFAOYSA-N
XLogP11.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.38
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene (CID 102598930) is 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene is FC(F)(F)c1c2cc3ccccc3cc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3ccccc3cc12.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene?
The InChIKey is NBRTYWFYEHASGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12F16/c30-23(31,25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45)21-17-9-13-5-1-3-7-15(13)11-19(17)22(24(32,33)34)20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12H.
What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene?
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene has a molecular weight of 664.38 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene is sourced from PubChem (CID 102598930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).