5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

C49H27F2N7 — CID 137484341

IUPAC5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C49H27F2N7/c50-37-22-33(41-26-30-9-3-15-52-43(30)45-39(41)11-5-17-54-45)20-35(24-37)48-56-47(32-14-13-28-7-1-2-8-29(28)19-32)57-49(58-48)36-21-34(23-38(51)25-36)42-27-31-10-4-16-53-44(31)46-40(42)12-6-18-55-46/h1-27H
InChIKeyBNEWIWSABBTIHV-UHFFFAOYSA-N
MW751.80 g/mol
LogP11.83
Rot. Bonds5

About 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484341) has the molecular formula C49H27F2N7 and a molecular weight of 751.80 g/mol. Its IUPAC name is 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484341
Molecular FormulaC49H27F2N7
Molecular Weight751.80 g/mol
Exact Mass751.23
IUPAC Name5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C49H27F2N7/c50-37-22-33(41-26-30-9-3-15-52-43(30)45-39(41)11-5-17-54-45)20-35(24-37)48-56-47(32-14-13-28-7-1-2-8-29(28)19-32)57-49(58-48)36-21-34(23-38(51)25-36)42-27-31-10-4-16-53-44(31)46-40(42)12-6-18-55-46/h1-27H
InChIKeyBNEWIWSABBTIHV-UHFFFAOYSA-N
XLogP11.83
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484341) is 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3cc(F)cc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2cc3cccnc3c3ncccc23)c1.
What is the InChIKey of 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is BNEWIWSABBTIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F2N7/c50-37-22-33(41-26-30-9-3-15-52-43(30)45-39(41)11-5-17-54-45)20-35(24-37)48-56-47(32-14-13-28-7-1-2-8-29(28)19-32)57-49(58-48)36-21-34(23-38(51)25-36)42-27-31-10-4-16-53-44(31)46-40(42)12-6-18-55-46/h1-27H.
What are the key properties of 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 751.80 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).