8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine

C36H20F3N3S — CID 134171243

IUPAC8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine
SMILESFC(F)(F)c1cnc2c(c1)sc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)cc3)cc12
InChIInChI=1S/C36H20F3N3S/c37-36(38,39)27-19-32-35(40-20-27)28-18-26(14-17-31(28)43-32)21-6-8-23(9-7-21)30-16-13-25-11-10-24-12-15-29(22-4-2-1-3-5-22)41-33(24)34(25)42-30/h1-20H
InChIKeyCKNMSZMVHQXEQP-UHFFFAOYSA-N
MW583.64 g/mol
LogP10.57
Rot. Bonds3

About 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine

8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine (PubChem CID 134171243) has the molecular formula C36H20F3N3S and a molecular weight of 583.64 g/mol. Its IUPAC name is 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine
PubChem CID134171243
Molecular FormulaC36H20F3N3S
Molecular Weight583.64 g/mol
Exact Mass583.13
IUPAC Name8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine
SMILESFC(F)(F)c1cnc2c(c1)sc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)cc3)cc12
InChIInChI=1S/C36H20F3N3S/c37-36(38,39)27-19-32-35(40-20-27)28-18-26(14-17-31(28)43-32)21-6-8-23(9-7-21)30-16-13-25-11-10-24-12-15-29(22-4-2-1-3-5-22)41-33(24)34(25)42-30/h1-20H
InChIKeyCKNMSZMVHQXEQP-UHFFFAOYSA-N
XLogP10.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine (CID 134171243) is 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine is FC(F)(F)c1cnc2c(c1)sc1ccc(-c3ccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)cc3)cc12.
What is the InChIKey of 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is CKNMSZMVHQXEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F3N3S/c37-36(38,39)27-19-32-35(40-20-27)28-18-26(14-17-31(28)43-32)21-6-8-23(9-7-21)30-16-13-25-11-10-24-12-15-29(22-4-2-1-3-5-22)41-33(24)34(25)42-30/h1-20H.
What are the key properties of 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine?
8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 583.64 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3-(trifluoromethyl)-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 134171243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).