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

C49H27F2N7 — CID 137484385

IUPAC3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1-c1nc(-c2ccc3ccccc3c2)nc(-c2cc(-c3cnc4c(ccc5cccnc54)c3)ccc2F)n1
InChIInChI=1S/C49H27F2N7/c50-41-17-15-32(37-22-34-12-10-29-7-3-19-52-43(29)45(34)54-26-37)24-39(41)48-56-47(36-14-9-28-5-1-2-6-31(28)21-36)57-49(58-48)40-25-33(16-18-42(40)51)38-23-35-13-11-30-8-4-20-53-44(30)46(35)55-27-38/h1-27H
InChIKeyAWTKZPCLQBKGGC-UHFFFAOYSA-N
MW751.80 g/mol
LogP11.83
Rot. Bonds5

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

3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484385) has the molecular formula C49H27F2N7 and a molecular weight of 751.80 g/mol. Its IUPAC name is 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484385
Molecular FormulaC49H27F2N7
Molecular Weight751.80 g/mol
Exact Mass751.23
IUPAC Name3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1-c1nc(-c2ccc3ccccc3c2)nc(-c2cc(-c3cnc4c(ccc5cccnc54)c3)ccc2F)n1
InChIInChI=1S/C49H27F2N7/c50-41-17-15-32(37-22-34-12-10-29-7-3-19-52-43(29)45(34)54-26-37)24-39(41)48-56-47(36-14-9-28-5-1-2-6-31(28)21-36)57-49(58-48)40-25-33(16-18-42(40)51)38-23-35-13-11-30-8-4-20-53-44(30)46(35)55-27-38/h1-27H
InChIKeyAWTKZPCLQBKGGC-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 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484385) is 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1-c1nc(-c2ccc3ccccc3c2)nc(-c2cc(-c3cnc4c(ccc5cccnc54)c3)ccc2F)n1.
What is the InChIKey of 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is AWTKZPCLQBKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F2N7/c50-41-17-15-32(37-22-34-12-10-29-7-3-19-52-43(29)45(34)54-26-37)24-39(41)48-56-47(36-14-9-28-5-1-2-6-31(28)21-36)57-49(58-48)40-25-33(16-18-42(40)51)38-23-35-13-11-30-8-4-20-53-44(30)46(35)55-27-38/h1-27H.
What are the key properties of 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-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 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).