4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine

C55H48N2O — CID 166594966

IUPAC4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine
SMILESCCCCCCCCOc1cc(-c2ccc(-c3ccncc3)cc2)cc2c1-c1ccc(-c3ccc(-c4ccncc4)cc3)cc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H48N2O/c1-2-3-4-5-6-13-36-58-53-39-47(43-24-20-41(21-25-43)45-30-34-57-35-31-45)38-52-54(53)50-27-26-46(42-22-18-40(19-23-42)44-28-32-56-33-29-44)37-51(50)55(52,48-14-9-7-10-15-48)49-16-11-8-12-17-49/h7-12,14-35,37-39H,2-6,13,36H2,1H3
InChIKeyLPWQDEFFQJLQBY-UHFFFAOYSA-N
MW753.00 g/mol
LogP14.25
Rot. Bonds14

About 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine

4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine (PubChem CID 166594966) has the molecular formula C55H48N2O and a molecular weight of 753.00 g/mol. Its IUPAC name is 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine
PubChem CID166594966
Molecular FormulaC55H48N2O
Molecular Weight753.00 g/mol
Exact Mass752.38
IUPAC Name4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine
SMILESCCCCCCCCOc1cc(-c2ccc(-c3ccncc3)cc2)cc2c1-c1ccc(-c3ccc(-c4ccncc4)cc3)cc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H48N2O/c1-2-3-4-5-6-13-36-58-53-39-47(43-24-20-41(21-25-43)45-30-34-57-35-31-45)38-52-54(53)50-27-26-46(42-22-18-40(19-23-42)44-28-32-56-33-29-44)37-51(50)55(52,48-14-9-7-10-15-48)49-16-11-8-12-17-49/h7-12,14-35,37-39H,2-6,13,36H2,1H3
InChIKeyLPWQDEFFQJLQBY-UHFFFAOYSA-N
XLogP14.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine?
The IUPAC name of 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine (CID 166594966) is 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine.
What is the SMILES notation for 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine?
The canonical SMILES for 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine is CCCCCCCCOc1cc(-c2ccc(-c3ccncc3)cc2)cc2c1-c1ccc(-c3ccc(-c4ccncc4)cc3)cc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine?
The InChIKey is LPWQDEFFQJLQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N2O/c1-2-3-4-5-6-13-36-58-53-39-47(43-24-20-41(21-25-43)45-30-34-57-35-31-45)38-52-54(53)50-27-26-46(42-22-18-40(19-23-42)44-28-32-56-33-29-44)37-51(50)55(52,48-14-9-7-10-15-48)49-16-11-8-12-17-49/h7-12,14-35,37-39H,2-6,13,36H2,1H3.
What are the key properties of 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine?
4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine has a molecular weight of 753.00 g/mol, XLogP of 14.25, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-octoxy-9,9-diphenyl-7-(4-pyridin-4-ylphenyl)fluoren-2-yl]phenyl]pyridine is sourced from PubChem (CID 166594966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).