1,8-difluoro-2,7-dihexoxyphenanthrene

C26H32F2O2 — CID 21267100

IUPAC1,8-difluoro-2,7-dihexoxyphenanthrene
SMILESCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCC)ccc32)c1F
InChIInChI=1S/C26H32F2O2/c1-3-5-7-9-17-29-23-15-13-19-20-14-16-24(30-18-10-8-6-4-2)26(28)22(20)12-11-21(19)25(23)27/h11-16H,3-10,17-18H2,1-2H3
InChIKeyRIJNPPTXRWIKJM-UHFFFAOYSA-N
MW414.54 g/mol
LogP8.19
Rot. Bonds12

About 1,8-difluoro-2,7-dihexoxyphenanthrene

1,8-difluoro-2,7-dihexoxyphenanthrene (PubChem CID 21267100) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1,8-difluoro-2,7-dihexoxyphenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2,7-dihexoxyphenanthrene
PubChem CID21267100
Molecular FormulaC26H32F2O2
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name1,8-difluoro-2,7-dihexoxyphenanthrene
SMILESCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCC)ccc32)c1F
InChIInChI=1S/C26H32F2O2/c1-3-5-7-9-17-29-23-15-13-19-20-14-16-24(30-18-10-8-6-4-2)26(28)22(20)12-11-21(19)25(23)27/h11-16H,3-10,17-18H2,1-2H3
InChIKeyRIJNPPTXRWIKJM-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 58.19
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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Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2,7-dihexoxyphenanthrene?
The IUPAC name of 1,8-difluoro-2,7-dihexoxyphenanthrene (CID 21267100) is 1,8-difluoro-2,7-dihexoxyphenanthrene.
What is the SMILES notation for 1,8-difluoro-2,7-dihexoxyphenanthrene?
The canonical SMILES for 1,8-difluoro-2,7-dihexoxyphenanthrene is CCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCC)ccc32)c1F.
What is the InChIKey of 1,8-difluoro-2,7-dihexoxyphenanthrene?
The InChIKey is RIJNPPTXRWIKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O2/c1-3-5-7-9-17-29-23-15-13-19-20-14-16-24(30-18-10-8-6-4-2)26(28)22(20)12-11-21(19)25(23)27/h11-16H,3-10,17-18H2,1-2H3.
What are the key properties of 1,8-difluoro-2,7-dihexoxyphenanthrene?
1,8-difluoro-2,7-dihexoxyphenanthrene has a molecular weight of 414.54 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2,7-dihexoxyphenanthrene is sourced from PubChem (CID 21267100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).