2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline

C32H16F6N2S — CID 90050102

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
SMILESFC(F)(F)c1ccnc2c1ccc1c(C(F)(F)F)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12
InChIInChI=1S/C32H16F6N2S/c33-31(34,35)24-14-15-39-28-22(24)12-13-23-25(32(36,37)38)16-26(40-29(23)28)18-10-8-17(9-11-18)19-5-3-6-21-20-4-1-2-7-27(20)41-30(19)21/h1-16H
InChIKeyUAPBKVNJUCUZGT-UHFFFAOYSA-N
MW574.55 g/mol
LogP10.52
Rot. Bonds2

About 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline

2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline (PubChem CID 90050102) has the molecular formula C32H16F6N2S and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
PubChem CID90050102
Molecular FormulaC32H16F6N2S
Molecular Weight574.55 g/mol
Exact Mass574.09
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline
SMILESFC(F)(F)c1ccnc2c1ccc1c(C(F)(F)F)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12
InChIInChI=1S/C32H16F6N2S/c33-31(34,35)24-14-15-39-28-22(24)12-13-23-25(32(36,37)38)16-26(40-29(23)28)18-10-8-17(9-11-18)19-5-3-6-21-20-4-1-2-7-27(20)41-30(19)21/h1-16H
InChIKeyUAPBKVNJUCUZGT-UHFFFAOYSA-N
XLogP10.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 510.52
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 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline (CID 90050102) is 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline is FC(F)(F)c1ccnc2c1ccc1c(C(F)(F)F)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline?
The InChIKey is UAPBKVNJUCUZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F6N2S/c33-31(34,35)24-14-15-39-28-22(24)12-13-23-25(32(36,37)38)16-26(40-29(23)28)18-10-8-17(9-11-18)19-5-3-6-21-20-4-1-2-7-27(20)41-30(19)21/h1-16H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline?
2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline has a molecular weight of 574.55 g/mol, XLogP of 10.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline is sourced from PubChem (CID 90050102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).