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

C34H19FN4 — CID 137472727

IUPAC9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2nc3c(cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4cccnc43)cc2c1
InChIInChI=1S/C34H19FN4/c35-26-12-14-30-24(18-26)17-25-19-28(27-4-2-16-37-34(27)33(25)39-30)20-5-7-21(8-6-20)29-13-11-23-10-9-22-3-1-15-36-31(22)32(23)38-29/h1-19H
InChIKeyKKIZWXQHDFLAKG-UHFFFAOYSA-N
MW502.55 g/mol
LogP8.51
Rot. Bonds2

About 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline

9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline (PubChem CID 137472727) has the molecular formula C34H19FN4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
PubChem CID137472727
Molecular FormulaC34H19FN4
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Name9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2nc3c(cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4cccnc43)cc2c1
InChIInChI=1S/C34H19FN4/c35-26-12-14-30-24(18-26)17-25-19-28(27-4-2-16-37-34(27)33(25)39-30)20-5-7-21(8-6-20)29-13-11-23-10-9-22-3-1-15-36-31(22)32(23)38-29/h1-19H
InChIKeyKKIZWXQHDFLAKG-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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Related Compounds

1,10-Phenanthroline
CID 1318
4,7-Diphenyl-1,10-phenanthroline
CID 72812
5-Methyl-1,10-phenanthroline
CID 72791
4,7-Dimethyl-1,10-phenanthroline
CID 72792
3,4,7,8-Tetramethyl-1,10-phenanthroline
CID 74265
4-Methyl-1,10-phenanthroline
CID 93149
5,6-Dimethyl-1,10-phenanthroline
CID 76357
2-Methyl-1,10-phenanthroline
CID 4913356
2,3-Dipyridyl-6,7-dimethylquinoxaline
CID 81109
1,10-Phenanthroline hydrochloride
CID 73350
3-Methyl-1,10-phenanthroline
CID 15783796
1,10-Phenanthroline ferrous sulfate
CID 84567

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
The IUPAC name of 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline (CID 137472727) is 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline is Fc1ccc2nc3c(cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c4cccnc43)cc2c1.
What is the InChIKey of 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
The InChIKey is KKIZWXQHDFLAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19FN4/c35-26-12-14-30-24(18-26)17-25-19-28(27-4-2-16-37-34(27)33(25)39-30)20-5-7-21(8-6-20)29-13-11-23-10-9-22-3-1-15-36-31(22)32(23)38-29/h1-19H.
What are the key properties of 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?
9-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 9-fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).