5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine

C33H40FNO2 — CID 22112572

IUPAC5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine
SMILESCCCCCCCCOc1ccc2c(c1)cc(F)c1cc(-c3ccc(OCCCCCC)nc3)ccc12
InChIInChI=1S/C33H40FNO2/c1-3-5-7-9-10-12-19-36-28-15-17-29-27(21-28)23-32(34)31-22-25(13-16-30(29)31)26-14-18-33(35-24-26)37-20-11-8-6-4-2/h13-18,21-24H,3-12,19-20H2,1-2H3
InChIKeyONUPRTYDKADXMY-UHFFFAOYSA-N
MW501.69 g/mol
LogP9.89
Rot. Bonds15

About 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine

5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine (PubChem CID 22112572) has the molecular formula C33H40FNO2 and a molecular weight of 501.69 g/mol. Its IUPAC name is 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine.

Molecular Properties

Compound Name5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine
PubChem CID22112572
Molecular FormulaC33H40FNO2
Molecular Weight501.69 g/mol
Exact Mass501.30
IUPAC Name5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine
SMILESCCCCCCCCOc1ccc2c(c1)cc(F)c1cc(-c3ccc(OCCCCCC)nc3)ccc12
InChIInChI=1S/C33H40FNO2/c1-3-5-7-9-10-12-19-36-28-15-17-29-27(21-28)23-32(34)31-22-25(13-16-30(29)31)26-14-18-33(35-24-26)37-20-11-8-6-4-2/h13-18,21-24H,3-12,19-20H2,1-2H3
InChIKeyONUPRTYDKADXMY-UHFFFAOYSA-N
XLogP9.89
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine?
The IUPAC name of 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine (CID 22112572) is 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine.
What is the SMILES notation for 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine?
The canonical SMILES for 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine is CCCCCCCCOc1ccc2c(c1)cc(F)c1cc(-c3ccc(OCCCCCC)nc3)ccc12.
What is the InChIKey of 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine?
The InChIKey is ONUPRTYDKADXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FNO2/c1-3-5-7-9-10-12-19-36-28-15-17-29-27(21-28)23-32(34)31-22-25(13-16-30(29)31)26-14-18-33(35-24-26)37-20-11-8-6-4-2/h13-18,21-24H,3-12,19-20H2,1-2H3.
What are the key properties of 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine?
5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine has a molecular weight of 501.69 g/mol, XLogP of 9.89, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-fluoro-7-octoxyphenanthren-2-yl)-2-hexoxypyridine is sourced from PubChem (CID 22112572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).