5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole

C28H18N2S — CID 146533913

IUPAC5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole
SMILESc1ccc(-c2cccc(-c3nsc(-c4cccc5ccc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C28H18N2S/c1-2-8-19(9-3-1)22-12-6-13-23(18-22)27-29-28(31-30-27)25-15-7-11-21-17-16-20-10-4-5-14-24(20)26(21)25/h1-18H
InChIKeyLNWWGVVNECZHCZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP7.85
Rot. Bonds3

About 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole

5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole (PubChem CID 146533913) has the molecular formula C28H18N2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole
PubChem CID146533913
Molecular FormulaC28H18N2S
Molecular Weight414.53 g/mol
Exact Mass414.12
IUPAC Name5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole
SMILESc1ccc(-c2cccc(-c3nsc(-c4cccc5ccc6ccccc6c45)n3)c2)cc1
InChIInChI=1S/C28H18N2S/c1-2-8-19(9-3-1)22-12-6-13-23(18-22)27-29-28(31-30-27)25-15-7-11-21-17-16-20-10-4-5-14-24(20)26(21)25/h1-18H
InChIKeyLNWWGVVNECZHCZ-UHFFFAOYSA-N
XLogP7.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole?
The IUPAC name of 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole (CID 146533913) is 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole is c1ccc(-c2cccc(-c3nsc(-c4cccc5ccc6ccccc6c45)n3)c2)cc1.
What is the InChIKey of 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole?
The InChIKey is LNWWGVVNECZHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2S/c1-2-8-19(9-3-1)22-12-6-13-23(18-22)27-29-28(31-30-27)25-15-7-11-21-17-16-20-10-4-5-14-24(20)26(21)25/h1-18H.
What are the key properties of 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole?
5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole has a molecular weight of 414.53 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-4-yl-3-(3-phenylphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 146533913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).