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

C28H30FN — CID 54030268

IUPAC6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine
SMILESCCCCCCCCc1ccc2c(c1)c(F)nc1cc(-c3ccc(C)cc3)ccc12
InChIInChI=1S/C28H30FN/c1-3-4-5-6-7-8-9-21-12-16-24-25-17-15-23(22-13-10-20(2)11-14-22)19-27(25)30-28(29)26(24)18-21/h10-19H,3-9H2,1-2H3
InChIKeyLFCBEYXZZPIQAC-UHFFFAOYSA-N
MW399.55 g/mol
LogP8.41
Rot. Bonds8

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

6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine (PubChem CID 54030268) has the molecular formula C28H30FN and a molecular weight of 399.55 g/mol. Its IUPAC name is 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine.

Molecular Properties

Compound Name6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine
PubChem CID54030268
Molecular FormulaC28H30FN
Molecular Weight399.55 g/mol
Exact Mass399.24
IUPAC Name6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine
SMILESCCCCCCCCc1ccc2c(c1)c(F)nc1cc(-c3ccc(C)cc3)ccc12
InChIInChI=1S/C28H30FN/c1-3-4-5-6-7-8-9-21-12-16-24-25-17-15-23(22-13-10-20(2)11-14-22)19-27(25)30-28(29)26(24)18-21/h10-19H,3-9H2,1-2H3
InChIKeyLFCBEYXZZPIQAC-UHFFFAOYSA-N
XLogP8.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

6-fluoro-3-octylphenanthridin-8-ol
CID 23295406
8-octyl-3-phenylbenzo[c]cinnoline
CID 132938337
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
1-methyl-4-octylbenzene
CID 11052746
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine?
The IUPAC name of 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine (CID 54030268) is 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine.
What is the SMILES notation for 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine?
The canonical SMILES for 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine is CCCCCCCCc1ccc2c(c1)c(F)nc1cc(-c3ccc(C)cc3)ccc12.
What is the InChIKey of 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine?
The InChIKey is LFCBEYXZZPIQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN/c1-3-4-5-6-7-8-9-21-12-16-24-25-17-15-23(22-13-10-20(2)11-14-22)19-27(25)30-28(29)26(24)18-21/h10-19H,3-9H2,1-2H3.
What are the key properties of 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine?
6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine has a molecular weight of 399.55 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4-methylphenyl)-8-octylphenanthridine is sourced from PubChem (CID 54030268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).