6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene

C44H24F6 — CID 158708056

IUPAC6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene
SMILESFC1(F)c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.Fc1c2cc3ccccc3cc2c(F)c2cc3ccccc3cc12
InChIInChI=1S/C22H12F4.C22H12F2/c23-21(24)17-9-13-5-1-2-6-14(13)10-18(17)22(25,26)20-12-16-8-4-3-7-15(16)11-19(20)21;23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H;1-12H
InChIKeyIIJGUQTWUIHKSY-UHFFFAOYSA-N
MW666.66 g/mol
LogP13.16
Rot. Bonds

About 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene

6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene (PubChem CID 158708056) has the molecular formula C44H24F6 and a molecular weight of 666.66 g/mol. Its IUPAC name is 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene.

Molecular Properties

Compound Name6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene
PubChem CID158708056
Molecular FormulaC44H24F6
Molecular Weight666.66 g/mol
Exact Mass666.18
IUPAC Name6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene
SMILESFC1(F)c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.Fc1c2cc3ccccc3cc2c(F)c2cc3ccccc3cc12
InChIInChI=1S/C22H12F4.C22H12F2/c23-21(24)17-9-13-5-1-2-6-14(13)10-18(17)22(25,26)20-12-16-8-4-3-7-15(16)11-19(20)21;23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H;1-12H
InChIKeyIIJGUQTWUIHKSY-UHFFFAOYSA-N
XLogP13.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene
CID 159342266
6,13-bis(2,6-difluorophenyl)pentacene
CID 101480945
1,1,2,2,3,4-hexafluoroanthracene
CID 87845113
6,13-dimethylpentacene;ethane
CID 123724624
1,4,5-trifluoroanthracene
CID 23235862
8-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 140901619
1-(3,4,5-trifluorophenyl)anthracene
CID 87425952
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;ethane
CID 91266782
4-phenyl-3-azatetracyclo[6.4.0.02,5.04,6]dodeca-1(12),2(5),6,8,10-pentaene
CID 57063750
ethane;pentacene
CID 91470616
anthracene;ethane;naphthalene
CID 159079166

Frequently Asked Questions

What is the IUPAC name of 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene?
The IUPAC name of 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene (CID 158708056) is 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene.
What is the SMILES notation for 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene?
The canonical SMILES for 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene is FC1(F)c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.Fc1c2cc3ccccc3cc2c(F)c2cc3ccccc3cc12.
What is the InChIKey of 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene?
The InChIKey is IIJGUQTWUIHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4.C22H12F2/c23-21(24)17-9-13-5-1-2-6-14(13)10-18(17)22(25,26)20-12-16-8-4-3-7-15(16)11-19(20)21;23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H;1-12H.
What are the key properties of 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene?
6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene has a molecular weight of 666.66 g/mol, XLogP of 13.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene is sourced from PubChem (CID 158708056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).