1,8-difluoro-2-nonoxy-7-octoxyphenanthrene

C31H42F2O2 — CID 21267352

IUPAC1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
SMILESCCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCCCC)ccc32)c1F
InChIInChI=1S/C31H42F2O2/c1-3-5-7-9-11-13-15-23-35-29-21-19-25-24-18-20-28(34-22-14-12-10-8-6-4-2)30(32)26(24)16-17-27(25)31(29)33/h16-21H,3-15,22-23H2,1-2H3
InChIKeyZPYFDQLQXVTHDP-UHFFFAOYSA-N
MW484.67 g/mol
LogP10.14
Rot. Bonds17

About 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene

1,8-difluoro-2-nonoxy-7-octoxyphenanthrene (PubChem CID 21267352) has the molecular formula C31H42F2O2 and a molecular weight of 484.67 g/mol. Its IUPAC name is 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
PubChem CID21267352
Molecular FormulaC31H42F2O2
Molecular Weight484.67 g/mol
Exact Mass484.32
IUPAC Name1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
SMILESCCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCCCC)ccc32)c1F
InChIInChI=1S/C31H42F2O2/c1-3-5-7-9-11-13-15-23-35-29-21-19-25-24-18-20-28(34-22-14-12-10-8-6-4-2)30(32)26(24)16-17-27(25)31(29)33/h16-21H,3-15,22-23H2,1-2H3
InChIKeyZPYFDQLQXVTHDP-UHFFFAOYSA-N
XLogP10.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-hexoxy-7-methylphenanthrene
CID 20821878
2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
CID 139679653
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-butoxy-1,8-difluoro-7-methylphenanthrene
CID 20821885
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene?
The IUPAC name of 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene (CID 21267352) is 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene.
What is the SMILES notation for 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene?
The canonical SMILES for 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene is CCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCCCC)ccc32)c1F.
What is the InChIKey of 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene?
The InChIKey is ZPYFDQLQXVTHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2O2/c1-3-5-7-9-11-13-15-23-35-29-21-19-25-24-18-20-28(34-22-14-12-10-8-6-4-2)30(32)26(24)16-17-27(25)31(29)33/h16-21H,3-15,22-23H2,1-2H3.
What are the key properties of 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene?
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene has a molecular weight of 484.67 g/mol, XLogP of 10.14, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2-nonoxy-7-octoxyphenanthrene is sourced from PubChem (CID 21267352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).