1,3,6,8-tetrakis(4-fluorophenyl)pyrene

C40H22F4 — CID 59391209

IUPAC1,3,6,8-tetrakis(4-fluorophenyl)pyrene
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C40H22F4/c41-27-9-1-23(2-10-27)35-21-36(24-3-11-28(42)12-4-24)32-19-20-34-38(26-7-15-30(44)16-8-26)22-37(25-5-13-29(43)14-6-25)33-18-17-31(35)39(32)40(33)34/h1-22H
InChIKeyXRGRABLNXHOKTQ-UHFFFAOYSA-N
MW578.61 g/mol
LogP11.81
Rot. Bonds4

About 1,3,6,8-tetrakis(4-fluorophenyl)pyrene

1,3,6,8-tetrakis(4-fluorophenyl)pyrene (PubChem CID 59391209) has the molecular formula C40H22F4 and a molecular weight of 578.61 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(4-fluorophenyl)pyrene.

Molecular Properties

Compound Name1,3,6,8-tetrakis(4-fluorophenyl)pyrene
PubChem CID59391209
Molecular FormulaC40H22F4
Molecular Weight578.61 g/mol
Exact Mass578.17
IUPAC Name1,3,6,8-tetrakis(4-fluorophenyl)pyrene
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C40H22F4/c41-27-9-1-23(2-10-27)35-21-36(24-3-11-28(42)12-4-24)32-19-20-34-38(26-7-15-30(44)16-8-26)22-37(25-5-13-29(43)14-6-25)33-18-17-31(35)39(32)40(33)34/h1-22H
InChIKeyXRGRABLNXHOKTQ-UHFFFAOYSA-N
XLogP11.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(4-fluorophenyl)pyrene?
The IUPAC name of 1,3,6,8-tetrakis(4-fluorophenyl)pyrene (CID 59391209) is 1,3,6,8-tetrakis(4-fluorophenyl)pyrene.
What is the SMILES notation for 1,3,6,8-tetrakis(4-fluorophenyl)pyrene?
The canonical SMILES for 1,3,6,8-tetrakis(4-fluorophenyl)pyrene is Fc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,3,6,8-tetrakis(4-fluorophenyl)pyrene?
The InChIKey is XRGRABLNXHOKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F4/c41-27-9-1-23(2-10-27)35-21-36(24-3-11-28(42)12-4-24)32-19-20-34-38(26-7-15-30(44)16-8-26)22-37(25-5-13-29(43)14-6-25)33-18-17-31(35)39(32)40(33)34/h1-22H.
What are the key properties of 1,3,6,8-tetrakis(4-fluorophenyl)pyrene?
1,3,6,8-tetrakis(4-fluorophenyl)pyrene has a molecular weight of 578.61 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(4-fluorophenyl)pyrene is sourced from PubChem (CID 59391209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).