2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline

C45H26FN3 — CID 134167845

IUPAC2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline
SMILESFc1cncc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)cc6)nc5c4n3)cc2)c1
InChIInChI=1S/C45H26FN3/c46-34-24-33(25-47-26-34)27-8-12-29(13-9-27)41-22-18-31-16-17-32-19-23-42(49-45(32)44(31)48-41)30-14-10-28(11-15-30)35-20-21-40-37-5-2-1-4-36(37)39-7-3-6-38(35)43(39)40/h1-26H
InChIKeyRHDONFDWHBBAHT-UHFFFAOYSA-N
MW627.72 g/mol
LogP11.79
Rot. Bonds4

About 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline

2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline (PubChem CID 134167845) has the molecular formula C45H26FN3 and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline
PubChem CID134167845
Molecular FormulaC45H26FN3
Molecular Weight627.72 g/mol
Exact Mass627.21
IUPAC Name2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline
SMILESFc1cncc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)cc6)nc5c4n3)cc2)c1
InChIInChI=1S/C45H26FN3/c46-34-24-33(25-47-26-34)27-8-12-29(13-9-27)41-22-18-31-16-17-32-19-23-42(49-45(32)44(31)48-41)30-14-10-28(11-15-30)35-20-21-40-37-5-2-1-4-36(37)39-7-3-6-38(35)43(39)40/h1-26H
InChIKeyRHDONFDWHBBAHT-UHFFFAOYSA-N
XLogP11.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 511.79
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-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline (CID 134167845) is 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline is Fc1cncc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)cc6)nc5c4n3)cc2)c1.
What is the InChIKey of 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline?
The InChIKey is RHDONFDWHBBAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26FN3/c46-34-24-33(25-47-26-34)27-8-12-29(13-9-27)41-22-18-31-16-17-32-19-23-42(49-45(32)44(31)48-41)30-14-10-28(11-15-30)35-20-21-40-37-5-2-1-4-36(37)39-7-3-6-38(35)43(39)40/h1-26H.
What are the key properties of 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline?
2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline has a molecular weight of 627.72 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoranthen-3-ylphenyl)-9-[4-(5-fluoro-3-pyridinyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134167845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).