5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline

C53H32FN5 — CID 137472732

IUPAC5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline
SMILESFc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c6ccccc56)cc4)c4cccnc43)cc2c1
InChIInChI=1S/C53H32FN5/c54-41-25-28-48-39(31-41)30-40-32-47(46-16-9-29-55-50(46)49(40)56-48)35-19-17-33(18-20-35)42-26-27-43(45-15-8-7-14-44(42)45)34-21-23-38(24-22-34)53-58-51(36-10-3-1-4-11-36)57-52(59-53)37-12-5-2-6-13-37/h1-32H
InChIKeyOJOANOVFPIBJLZ-UHFFFAOYSA-N
MW757.87 g/mol
LogP13.42
Rot. Bonds6

About 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline

5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline (PubChem CID 137472732) has the molecular formula C53H32FN5 and a molecular weight of 757.87 g/mol. Its IUPAC name is 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline
PubChem CID137472732
Molecular FormulaC53H32FN5
Molecular Weight757.87 g/mol
Exact Mass757.26
IUPAC Name5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline
SMILESFc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c6ccccc56)cc4)c4cccnc43)cc2c1
InChIInChI=1S/C53H32FN5/c54-41-25-28-48-39(31-41)30-40-32-47(46-16-9-29-55-50(46)49(40)56-48)35-19-17-33(18-20-35)42-26-27-43(45-15-8-7-14-44(42)45)34-21-23-38(24-22-34)53-58-51(36-10-3-1-4-11-36)57-52(59-53)37-12-5-2-6-13-37/h1-32H
InChIKeyOJOANOVFPIBJLZ-UHFFFAOYSA-N
XLogP13.42
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.87
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline?
The IUPAC name of 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline (CID 137472732) is 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline.
What is the SMILES notation for 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline?
The canonical SMILES for 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline is Fc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c6ccccc56)cc4)c4cccnc43)cc2c1.
What is the InChIKey of 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline?
The InChIKey is OJOANOVFPIBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32FN5/c54-41-25-28-48-39(31-41)30-40-32-47(46-16-9-29-55-50(46)49(40)56-48)35-19-17-33(18-20-35)42-26-27-43(45-15-8-7-14-44(42)45)34-21-23-38(24-22-34)53-58-51(36-10-3-1-4-11-36)57-52(59-53)37-12-5-2-6-13-37/h1-32H.
What are the key properties of 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline?
5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline has a molecular weight of 757.87 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9-fluorobenzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).