1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene

C29H38F2O2 — CID 21267305

IUPAC1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
SMILESCCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCC)ccc32)c1F
InChIInChI=1S/C29H38F2O2/c1-3-5-7-9-10-11-13-21-33-27-19-17-23-22-16-18-26(32-20-12-8-6-4-2)28(30)24(22)14-15-25(23)29(27)31/h14-19H,3-13,20-21H2,1-2H3
InChIKeyKMBSUISETRHJSY-UHFFFAOYSA-N
MW456.62 g/mol
LogP9.36
Rot. Bonds15

About 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene

1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene (PubChem CID 21267305) has the molecular formula C29H38F2O2 and a molecular weight of 456.62 g/mol. Its IUPAC name is 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
PubChem CID21267305
Molecular FormulaC29H38F2O2
Molecular Weight456.62 g/mol
Exact Mass456.28
IUPAC Name1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
SMILESCCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCC)ccc32)c1F
InChIInChI=1S/C29H38F2O2/c1-3-5-7-9-10-11-13-21-33-27-19-17-23-22-16-18-26(32-20-12-8-6-4-2)28(30)24(22)14-15-25(23)29(27)31/h14-19H,3-13,20-21H2,1-2H3
InChIKeyKMBSUISETRHJSY-UHFFFAOYSA-N
XLogP9.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 59.36
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'}

Analyze 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
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
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene?
The IUPAC name of 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene (CID 21267305) is 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene.
What is the SMILES notation for 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene?
The canonical SMILES for 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene is CCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCC)ccc32)c1F.
What is the InChIKey of 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene?
The InChIKey is KMBSUISETRHJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O2/c1-3-5-7-9-10-11-13-21-33-27-19-17-23-22-16-18-26(32-20-12-8-6-4-2)28(30)24(22)14-15-25(23)29(27)31/h14-19H,3-13,20-21H2,1-2H3.
What are the key properties of 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene?
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene has a molecular weight of 456.62 g/mol, XLogP of 9.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene is sourced from PubChem (CID 21267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).