2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline

C45H26FN3 — CID 134167841

IUPAC2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline
SMILESFc1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)c6)nc5c4n3)cc2)cn1
InChIInChI=1S/C45H26FN3/c46-41-24-19-36(26-47-41)27-7-9-28(10-8-27)39-22-17-32-13-14-33-18-23-40(49-45(33)44(32)48-39)35-6-2-5-34(25-35)37-20-15-31-12-11-29-3-1-4-30-16-21-38(37)43(31)42(29)30/h1-26H
InChIKeyKXFAZZWIPAXRHF-UHFFFAOYSA-N
MW627.72 g/mol
LogP11.88
Rot. Bonds4

About 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline

2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline (PubChem CID 134167841) has the molecular formula C45H26FN3 and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline
PubChem CID134167841
Molecular FormulaC45H26FN3
Molecular Weight627.72 g/mol
Exact Mass627.21
IUPAC Name2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline
SMILESFc1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)c6)nc5c4n3)cc2)cn1
InChIInChI=1S/C45H26FN3/c46-41-24-19-36(26-47-41)27-7-9-28(10-8-27)39-22-17-32-13-14-33-18-23-40(49-45(33)44(32)48-39)35-6-2-5-34(25-35)37-20-15-31-12-11-29-3-1-4-30-16-21-38(37)43(31)42(29)30/h1-26H
InChIKeyKXFAZZWIPAXRHF-UHFFFAOYSA-N
XLogP11.88
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 ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline (CID 134167841) is 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline is Fc1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)c6)nc5c4n3)cc2)cn1.
What is the InChIKey of 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline?
The InChIKey is KXFAZZWIPAXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26FN3/c46-41-24-19-36(26-47-41)27-7-9-28(10-8-27)39-22-17-32-13-14-33-18-23-40(49-45(33)44(32)48-39)35-6-2-5-34(25-35)37-20-15-31-12-11-29-3-1-4-30-16-21-38(37)43(31)42(29)30/h1-26H.
What are the key properties of 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline?
2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline has a molecular weight of 627.72 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-3-pyridinyl)phenyl]-9-(3-pyren-1-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134167841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).