5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline

C26H11F17N2 — CID 102266958

IUPAC5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc3cccnc3c3ncccc23)cc1
InChIInChI=1S/C26H11F17N2/c27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)14-7-5-12(6-8-14)16-11-13-3-1-9-44-17(13)18-15(16)4-2-10-45-18/h1-11H
InChIKeyHXMLEZHTGQZASU-UHFFFAOYSA-N
MW674.35 g/mol
LogP9.92
Rot. Bonds8

About 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline

5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline (PubChem CID 102266958) has the molecular formula C26H11F17N2 and a molecular weight of 674.35 g/mol. Its IUPAC name is 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline
PubChem CID102266958
Molecular FormulaC26H11F17N2
Molecular Weight674.35 g/mol
Exact Mass674.07
IUPAC Name5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc3cccnc3c3ncccc23)cc1
InChIInChI=1S/C26H11F17N2/c27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)14-7-5-12(6-8-14)16-11-13-3-1-9-44-17(13)18-15(16)4-2-10-45-18/h1-11H
InChIKeyHXMLEZHTGQZASU-UHFFFAOYSA-N
XLogP9.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.35
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
CID 139516694
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663
5-[4-[7-[2-(4-phenylphenyl)quinolin-7-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780633
7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559393
4-[4-[bis(4-pyridin-4-ylphenyl)-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phenyl]methyl]phenyl]pyridine
CID 168800374
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484545
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
CID 88544757

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline (CID 102266958) is 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc3cccnc3c3ncccc23)cc1.
What is the InChIKey of 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline?
The InChIKey is HXMLEZHTGQZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11F17N2/c27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)14-7-5-12(6-8-14)16-11-13-3-1-9-44-17(13)18-15(16)4-2-10-45-18/h1-11H.
What are the key properties of 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline?
5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline has a molecular weight of 674.35 g/mol, XLogP of 9.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 102266958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).