1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene

C28F18 — CID 151112358

About 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene

1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene (PubChem CID 151112358) has the molecular formula C28F18 and a molecular weight of 678.27 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene
• PubChem CID: 151112358
• Molecular Formula: C28F18
• Molecular Weight: 678.27 g/mol
• Exact Mass: 677.97
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene
• SMILES: Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c3c(F)c(F)c4c(F)c(F)c(F)c5c(F)c(F)c2c3c45)c(F)c1F
• InChI: InChI=1S/C28F18/c29-11-3-1-2-8(16(11)34)19(37)23(41)20(38)9(2)18(36)17(35)7(1)15(33)12(30)4(3)5-6(14(32)25(43)24(42)13(5)31)10-21(39)26(44)28(46)27(45)22(10)40
• InChIKey: MQKGOMFHKUMURQ-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.27
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene (CID 151112358) is 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene.

What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene?

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene is Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c3c(F)c(F)c4c(F)c(F)c(F)c5c(F)c(F)c2c3c45)c(F)c1F.

What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene?

The InChIKey is MQKGOMFHKUMURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28F18/c29-11-3-1-2-8(16(11)34)19(37)23(41)20(38)9(2)18(36)17(35)7(1)15(33)12(30)4(3)5-6(14(32)25(43)24(42)13(5)31)10-21(39)26(44)28(46)27(45)22(10)40.

What are the key properties of 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene?

1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene has a molecular weight of 678.27 g/mol, XLogP of 10.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene is sourced from PubChem (CID 151112358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).