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

C37H22FN5 — CID 137472729

IUPAC5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline
SMILESFc1ccc2cc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4cccnc4c3nc2c1
InChIInChI=1S/C37H22FN5/c38-29-17-16-26-20-28-21-31(30-15-8-18-39-34(30)33(28)40-32(26)22-29)25-13-7-14-27(19-25)37-42-35(23-9-3-1-4-10-23)41-36(43-37)24-11-5-2-6-12-24/h1-22H
InChIKeyHLLQJWCAKKFHBF-UHFFFAOYSA-N
MW555.62 g/mol
LogP8.93
Rot. Bonds4

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

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline (PubChem CID 137472729) has the molecular formula C37H22FN5 and a molecular weight of 555.62 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline
PubChem CID137472729
Molecular FormulaC37H22FN5
Molecular Weight555.62 g/mol
Exact Mass555.19
IUPAC Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline
SMILESFc1ccc2cc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4cccnc4c3nc2c1
InChIInChI=1S/C37H22FN5/c38-29-17-16-26-20-28-21-31(30-15-8-18-39-34(30)33(28)40-32(26)22-29)25-13-7-14-27(19-25)37-42-35(23-9-3-1-4-10-23)41-36(43-37)24-11-5-2-6-12-24/h1-22H
InChIKeyHLLQJWCAKKFHBF-UHFFFAOYSA-N
XLogP8.93
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 58.93
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline?
The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline (CID 137472729) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline.
What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline?
The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline is Fc1ccc2cc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c4cccnc4c3nc2c1.
What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline?
The InChIKey is HLLQJWCAKKFHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22FN5/c38-29-17-16-26-20-28-21-31(30-15-8-18-39-34(30)33(28)40-32(26)22-29)25-13-7-14-27(19-25)37-42-35(23-9-3-1-4-10-23)41-36(43-37)24-11-5-2-6-12-24/h1-22H.
What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline?
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline has a molecular weight of 555.62 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-fluorobenzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).