2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline

C44H27FN2 — CID 142588796

IUPAC2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1
InChIInChI=1S/C44H27FN2/c45-35-21-18-28(19-22-35)32-25-33(40-23-20-31-17-16-30-11-8-24-46-43(30)44(31)47-40)27-34(26-32)42-38-14-6-4-12-36(38)41(29-9-2-1-3-10-29)37-13-5-7-15-39(37)42/h1-27H
InChIKeyBQGRQYCTFICBNL-UHFFFAOYSA-N
MW602.71 g/mol
LogP11.90
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline

2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline (PubChem CID 142588796) has the molecular formula C44H27FN2 and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
PubChem CID142588796
Molecular FormulaC44H27FN2
Molecular Weight602.71 g/mol
Exact Mass602.22
IUPAC Name2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1
InChIInChI=1S/C44H27FN2/c45-35-21-18-28(19-22-35)32-25-33(40-23-20-31-17-16-30-11-8-24-46-43(30)44(31)47-40)27-34(26-32)42-38-14-6-4-12-36(38)41(29-9-2-1-3-10-29)37-13-5-7-15-39(37)42/h1-27H
InChIKeyBQGRQYCTFICBNL-UHFFFAOYSA-N
XLogP11.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline (CID 142588796) is 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline is Fc1ccc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline?
The InChIKey is BQGRQYCTFICBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27FN2/c45-35-21-18-28(19-22-35)32-25-33(40-23-20-31-17-16-30-11-8-24-46-43(30)44(31)47-40)27-34(26-32)42-38-14-6-4-12-36(38)41(29-9-2-1-3-10-29)37-13-5-7-15-39(37)42/h1-27H.
What are the key properties of 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline?
2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline has a molecular weight of 602.71 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 142588796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).