2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline

C39H22FN3 — CID 134167843

IUPAC2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cccc(-c3ccc4ccc5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)nc5c4n3)c2)nc1
InChIInChI=1S/C39H22FN3/c40-27-15-20-34(41-22-27)25-5-3-6-26(21-25)35-18-13-23-11-12-24-14-19-36(43-39(24)38(23)42-35)30-16-17-33-29-8-2-1-7-28(29)31-9-4-10-32(30)37(31)33/h1-22H
InChIKeyGVJVBOBWRSCJNZ-UHFFFAOYSA-N
MW551.62 g/mol
LogP10.12
Rot. Bonds3

About 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline

2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline (PubChem CID 134167843) has the molecular formula C39H22FN3 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline
PubChem CID134167843
Molecular FormulaC39H22FN3
Molecular Weight551.62 g/mol
Exact Mass551.18
IUPAC Name2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cccc(-c3ccc4ccc5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)nc5c4n3)c2)nc1
InChIInChI=1S/C39H22FN3/c40-27-15-20-34(41-22-27)25-5-3-6-26(21-25)35-18-13-23-11-12-24-14-19-36(43-39(24)38(23)42-35)30-16-17-33-29-8-2-1-7-28(29)31-9-4-10-32(30)37(31)33/h1-22H
InChIKeyGVJVBOBWRSCJNZ-UHFFFAOYSA-N
XLogP10.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline (CID 134167843) is 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline is Fc1ccc(-c2cccc(-c3ccc4ccc5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)nc5c4n3)c2)nc1.
What is the InChIKey of 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline?
The InChIKey is GVJVBOBWRSCJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22FN3/c40-27-15-20-34(41-22-27)25-5-3-6-26(21-25)35-18-13-23-11-12-24-14-19-36(43-39(24)38(23)42-35)30-16-17-33-29-8-2-1-7-28(29)31-9-4-10-32(30)37(31)33/h1-22H.
What are the key properties of 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline?
2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline has a molecular weight of 551.62 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoranthen-3-yl-9-[3-(5-fluoro-2-pyridinyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).