13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene

C66H36F6O3 — CID 159342266

IUPAC13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene
SMILESFC1(F)c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21.O=C1c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21
InChIInChI=1S/C22H12F4.C22H12F2O.C22H12O2/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;23-22(24)19-11-15-7-3-1-5-13(15)9-17(19)21(25)18-10-14-6-2-4-8-16(14)12-20(18)22;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;1-12H
InChIKeyLGHABELCZXWZSK-UHFFFAOYSA-N
MW991.00 g/mol
LogP17.03
Rot. Bonds

About 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene

13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene (PubChem CID 159342266) has the molecular formula C66H36F6O3 and a molecular weight of 991.00 g/mol. Its IUPAC name is 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene.

Molecular Properties

Compound Name13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene
PubChem CID159342266
Molecular FormulaC66H36F6O3
Molecular Weight991.00 g/mol
Exact Mass990.26
IUPAC Name13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene
SMILESFC1(F)c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21.O=C1c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21
InChIInChI=1S/C22H12F4.C22H12F2O.C22H12O2/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;23-22(24)19-11-15-7-3-1-5-13(15)9-17(19)21(25)18-10-14-6-2-4-8-16(14)12-20(18)22;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;1-12H
InChIKeyLGHABELCZXWZSK-UHFFFAOYSA-N
XLogP17.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.00
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethane;pentacene-6,13-dione
CID 91293848
heptacene-7,16-dione
CID 44720481
6,13-difluoropentacene;6,6,13,13-tetrafluoropentacene
CID 158708056
1,2,3,4-tetramethylpentacene-6,13-dione
CID 141286138
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
2-bromotetracene-5,12-dione
CID 15745128
1,1,2,2,3,4-hexafluoroanthracene
CID 87845113
1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one
CID 71371842
3,4-diaminoanthracene-1,2-dione
CID 22987002
2-(1,4-dioxoanthracen-2-yl)anthracene-1,4-dione
CID 102428384
3-hydroxytetracene-1,2,4-trione
CID 54358442
2-phenylanthracene-1,4-dione
CID 165358923

Frequently Asked Questions

What is the IUPAC name of 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene?
The IUPAC name of 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene (CID 159342266) is 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene.
What is the SMILES notation for 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene?
The canonical SMILES for 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene is FC1(F)c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21.O=C1c2cc3ccccc3cc2C(F)(F)c2cc3ccccc3cc21.
What is the InChIKey of 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene?
The InChIKey is LGHABELCZXWZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4.C22H12F2O.C22H12O2/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;23-22(24)19-11-15-7-3-1-5-13(15)9-17(19)21(25)18-10-14-6-2-4-8-16(14)12-20(18)22;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;1-12H.
What are the key properties of 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene?
13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene has a molecular weight of 991.00 g/mol, XLogP of 17.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoropentacen-6-one;pentacene-6,13-dione;6,6,13,13-tetrafluoropentacene is sourced from PubChem (CID 159342266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).