10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline

C34H19FN4 — CID 137472764

IUPAC10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2cc3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4cccnc4c3nc2c1
InChIInChI=1S/C34H19FN4/c35-26-13-11-24-17-25-18-28(27-4-2-16-37-34(27)33(25)39-30(24)19-26)20-5-7-21(8-6-20)29-14-12-23-10-9-22-3-1-15-36-31(22)32(23)38-29/h1-19H
InChIKeyZZPQDCGDXUIJLO-UHFFFAOYSA-N
MW502.55 g/mol
LogP8.51
Rot. Bonds2

About 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline

10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline (PubChem CID 137472764) has the molecular formula C34H19FN4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
PubChem CID137472764
Molecular FormulaC34H19FN4
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Name10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2cc3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4cccnc4c3nc2c1
InChIInChI=1S/C34H19FN4/c35-26-13-11-24-17-25-18-28(27-4-2-16-37-34(27)33(25)39-30(24)19-26)20-5-7-21(8-6-20)29-14-12-23-10-9-22-3-1-15-36-31(22)32(23)38-29/h1-19H
InChIKeyZZPQDCGDXUIJLO-UHFFFAOYSA-N
XLogP8.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
The IUPAC name of 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline (CID 137472764) is 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline is Fc1ccc2cc3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4cccnc4c3nc2c1.
What is the InChIKey of 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
The InChIKey is ZZPQDCGDXUIJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19FN4/c35-26-13-11-24-17-25-18-28(27-4-2-16-37-34(27)33(25)39-30(24)19-26)20-5-7-21(8-6-20)29-14-12-23-10-9-22-3-1-15-36-31(22)32(23)38-29/h1-19H.
What are the key properties of 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 502.55 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).