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

C44H25FN4 — CID 137472730

IUPAC9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)c4cccnc43)cc2c1
InChIInChI=1S/C44H25FN4/c45-32-16-20-40-30(24-32)23-31-25-38(37-8-4-22-47-44(37)43(31)49-40)36-18-17-33(34-6-1-2-7-35(34)36)26-9-11-27(12-10-26)39-19-15-29-14-13-28-5-3-21-46-41(28)42(29)48-39/h1-25H
InChIKeyNDSPXRJVANCLAB-UHFFFAOYSA-N
MW628.71 g/mol
LogP11.33
Rot. Bonds3

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

9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline (PubChem CID 137472730) has the molecular formula C44H25FN4 and a molecular weight of 628.71 g/mol. Its IUPAC name is 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
PubChem CID137472730
Molecular FormulaC44H25FN4
Molecular Weight628.71 g/mol
Exact Mass628.21
IUPAC Name9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
SMILESFc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)c4cccnc43)cc2c1
InChIInChI=1S/C44H25FN4/c45-32-16-20-40-30(24-32)23-31-25-38(37-8-4-22-47-44(37)43(31)49-40)36-18-17-33(34-6-1-2-7-35(34)36)26-9-11-27(12-10-26)39-19-15-29-14-13-28-5-3-21-46-41(28)42(29)48-39/h1-25H
InChIKeyNDSPXRJVANCLAB-UHFFFAOYSA-N
XLogP11.33
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 511.33
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 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
The IUPAC name of 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline (CID 137472730) is 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline.
What is the SMILES notation for 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
The canonical SMILES for 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline is Fc1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)c4cccnc43)cc2c1.
What is the InChIKey of 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
The InChIKey is NDSPXRJVANCLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25FN4/c45-32-16-20-40-30(24-32)23-31-25-38(37-8-4-22-47-44(37)43(31)49-40)36-18-17-33(34-6-1-2-7-35(34)36)26-9-11-27(12-10-26)39-19-15-29-14-13-28-5-3-21-46-41(28)42(29)48-39/h1-25H.
What are the key properties of 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline?
9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline has a molecular weight of 628.71 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 137472730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).