5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline

C29H17F9N2O — CID 102111611

IUPAC5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(COc2ccc(-c3cc4cccnc4c4ncccc34)cc2)cc1
InChIInChI=1S/C29H17F9N2O/c30-26(31,27(32,33)28(34,35)29(36,37)38)20-9-5-17(6-10-20)16-41-21-11-7-18(8-12-21)23-15-19-3-1-13-39-24(19)25-22(23)4-2-14-40-25/h1-15H,16H2
InChIKeyPCRYMQQWERGHRI-UHFFFAOYSA-N
MW580.45 g/mol
LogP8.95
Rot. Bonds7

About 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline

5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline (PubChem CID 102111611) has the molecular formula C29H17F9N2O and a molecular weight of 580.45 g/mol. Its IUPAC name is 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline
PubChem CID102111611
Molecular FormulaC29H17F9N2O
Molecular Weight580.45 g/mol
Exact Mass580.12
IUPAC Name5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(COc2ccc(-c3cc4cccnc4c4ncccc34)cc2)cc1
InChIInChI=1S/C29H17F9N2O/c30-26(31,27(32,33)28(34,35)29(36,37)38)20-9-5-17(6-10-20)16-41-21-11-7-18(8-12-21)23-15-19-3-1-13-39-24(19)25-22(23)4-2-14-40-25/h1-15H,16H2
InChIKeyPCRYMQQWERGHRI-UHFFFAOYSA-N
XLogP8.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline (CID 102111611) is 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(COc2ccc(-c3cc4cccnc4c4ncccc34)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline?
The InChIKey is PCRYMQQWERGHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F9N2O/c30-26(31,27(32,33)28(34,35)29(36,37)38)20-9-5-17(6-10-20)16-41-21-11-7-18(8-12-21)23-15-19-3-1-13-39-24(19)25-22(23)4-2-14-40-25/h1-15H,16H2.
What are the key properties of 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline?
5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline has a molecular weight of 580.45 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 102111611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).