6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine

C33H40FNO — CID 23295408

IUPAC6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine
SMILESCCCCCCCCc1ccc2c(c1)c(F)nc1cc(-c3ccc(OCCCCCC)cc3)ccc12
InChIInChI=1S/C33H40FNO/c1-3-5-7-9-10-11-13-25-14-20-29-30-21-17-27(24-32(30)35-33(34)31(29)23-25)26-15-18-28(19-16-26)36-22-12-8-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3
InChIKeyDZXINJFVWJCFAP-UHFFFAOYSA-N
MW485.69 g/mol
LogP10.06
Rot. Bonds14

About 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine

6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine (PubChem CID 23295408) has the molecular formula C33H40FNO and a molecular weight of 485.69 g/mol. Its IUPAC name is 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine.

Molecular Properties

Compound Name6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine
PubChem CID23295408
Molecular FormulaC33H40FNO
Molecular Weight485.69 g/mol
Exact Mass485.31
IUPAC Name6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine
SMILESCCCCCCCCc1ccc2c(c1)c(F)nc1cc(-c3ccc(OCCCCCC)cc3)ccc12
InChIInChI=1S/C33H40FNO/c1-3-5-7-9-10-11-13-25-14-20-29-30-21-17-27(24-32(30)35-33(34)31(29)23-25)26-15-18-28(19-16-26)36-22-12-8-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3
InChIKeyDZXINJFVWJCFAP-UHFFFAOYSA-N
XLogP10.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine?
The IUPAC name of 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine (CID 23295408) is 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine.
What is the SMILES notation for 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine?
The canonical SMILES for 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine is CCCCCCCCc1ccc2c(c1)c(F)nc1cc(-c3ccc(OCCCCCC)cc3)ccc12.
What is the InChIKey of 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine?
The InChIKey is DZXINJFVWJCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FNO/c1-3-5-7-9-10-11-13-25-14-20-29-30-21-17-27(24-32(30)35-33(34)31(29)23-25)26-15-18-28(19-16-26)36-22-12-8-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3.
What are the key properties of 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine?
6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine has a molecular weight of 485.69 g/mol, XLogP of 10.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-hexoxyphenyl)-8-octylphenanthridine is sourced from PubChem (CID 23295408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).