1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione

C66H4F44O8 — CID 159902697

About 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione

1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione (PubChem CID 159902697) has the molecular formula C66H4F44O8 and a molecular weight of 1760.66 g/mol. Its IUPAC name is 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione.

Molecular Properties

• Compound Name: 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione
• PubChem CID: 159902697
• Molecular Formula: C66H4F44O8
• Molecular Weight: 1760.66 g/mol
• Exact Mass: 1759.92
• IUPAC Name: 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione
• SMILES: Fc1c(F)c(F)c2c(c1F)C(F)(F)C1=C(C(F)(F)C3=C(C1(F)F)C(F)(F)c1c(F)c(F)c(F)c(F)c1C3(F)F)C2(F)F.O=C1C2=C(C(=O)C3=C1C(F)(F)c1c(F)c(F)c(F)c(F)c1C3(F)F)C(F)(F)c1c(F)c(F)c(F)c(F)c1C2(F)F.O=C1c2c(F)c(F)c(F)c(F)c2C(=O)c2c1c(O)c1c(O)c3c(F)c(F)c(F)c(F)c3c(O)c1c2O
• InChI: InChI=1S/C22F20.C22F16O2.C22H4F8O6/c23-5-1-2(6(24)10(28)9(5)27)18(33,34)14-13(17(1,31)32)21(39,40)15-16(22(14,41)42)20(37,38)4-3(19(15,35)36)7(25)11(29)12(30)8(4)26;23-9-1-2(10(24)14(28)13(9)27)20(33,34)6-5(19(1,31)32)17(39)7-8(18(6)40)22(37,38)4-3(21(7,35)36)11(25)15(29)16(30)12(4)26;23-9-1-2(10(24)14(28)13(9)27)18(32)6-5(17(1)31)21(35)7-8(22(6)36)20(34)4-3(19(7)33)11(25)15(29)16(30)12(4)26/h;;31-32,35-36H
• InChIKey: WIDJSTVYFNDXJP-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1760.66
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione?

The IUPAC name of 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione (CID 159902697) is 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione.

What is the SMILES notation for 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione?

The canonical SMILES for 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione is Fc1c(F)c(F)c2c(c1F)C(F)(F)C1=C(C(F)(F)C3=C(C1(F)F)C(F)(F)c1c(F)c(F)c(F)c(F)c1C3(F)F)C2(F)F.O=C1C2=C(C(=O)C3=C1C(F)(F)c1c(F)c(F)c(F)c(F)c1C3(F)F)C(F)(F)c1c(F)c(F)c(F)c(F)c1C2(F)F.O=C1c2c(F)c(F)c(F)c(F)c2C(=O)c2c1c(O)c1c(O)c3c(F)c(F)c(F)c(F)c3c(O)c1c2O.

What is the InChIKey of 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione?

The InChIKey is WIDJSTVYFNDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F20.C22F16O2.C22H4F8O6/c23-5-1-2(6(24)10(28)9(5)27)18(33,34)14-13(17(1,31)32)21(39,40)15-16(22(14,41)42)20(37,38)4-3(19(15,35)36)7(25)11(29)12(30)8(4)26;23-9-1-2(10(24)14(28)13(9)27)20(33,34)6-5(19(1,31)32)17(39)7-8(18(6)40)22(37,38)4-3(21(7,35)36)11(25)15(29)16(30)12(4)26;23-9-1-2(10(24)14(28)13(9)27)18(32)6-5(17(1)31)21(35)7-8(22(6)36)20(34)4-3(19(7)33)11(25)15(29)16(30)12(4)26/h;;31-32,35-36H.

What are the key properties of 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione?

1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione has a molecular weight of 1760.66 g/mol, XLogP of 20.11, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,5,7,7,8,9,10,11,12,12,14,14-hexadecafluoropentacene-6,13-dione;1,2,3,4,5,5,6,6,7,7,8,9,10,11,12,12,13,13,14,14-icosafluoropentacene;1,2,3,4,8,9,10,11-octafluoro-6,7,12,13-tetrahydroxypentacene-5,14-dione is sourced from PubChem (CID 159902697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).