2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole

C30H14F4N2S — CID 90362588

IUPAC2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole
SMILESFc1c(F)c(-c2nnc(-c3ccccc3)s2)c(F)c(F)c1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C30H14F4N2S/c31-25-23(20-13-18-11-9-15-7-4-8-16-10-12-19(14-20)22(18)21(15)16)26(32)28(34)24(27(25)33)30-36-35-29(37-30)17-5-2-1-3-6-17/h1-14H
InChIKeyWGJRHIPKBKQQJQ-UHFFFAOYSA-N
MW510.52 g/mol
LogP8.99
Rot. Bonds3

About 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole

2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole (PubChem CID 90362588) has the molecular formula C30H14F4N2S and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole
PubChem CID90362588
Molecular FormulaC30H14F4N2S
Molecular Weight510.52 g/mol
Exact Mass510.08
IUPAC Name2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole
SMILESFc1c(F)c(-c2nnc(-c3ccccc3)s2)c(F)c(F)c1-c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C30H14F4N2S/c31-25-23(20-13-18-11-9-15-7-4-8-16-10-12-19(14-20)22(18)21(15)16)26(32)28(34)24(27(25)33)30-36-35-29(37-30)17-5-2-1-3-6-17/h1-14H
InChIKeyWGJRHIPKBKQQJQ-UHFFFAOYSA-N
XLogP8.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole (CID 90362588) is 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole is Fc1c(F)c(-c2nnc(-c3ccccc3)s2)c(F)c(F)c1-c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole?
The InChIKey is WGJRHIPKBKQQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F4N2S/c31-25-23(20-13-18-11-9-15-7-4-8-16-10-12-19(14-20)22(18)21(15)16)26(32)28(34)24(27(25)33)30-36-35-29(37-30)17-5-2-1-3-6-17/h1-14H.
What are the key properties of 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole?
2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole has a molecular weight of 510.52 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(2,3,5,6-tetrafluoro-4-pyren-2-ylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 90362588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).