7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene

C27H24F4O — CID 139884419

IUPAC7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
SMILESCCCCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)F)cc4)ccc32)c1F
InChIInChI=1S/C27H24F4O/c1-2-3-4-5-6-18-9-13-22-21-14-10-19(15-23(21)25(28)16-24(22)26(18)29)17-7-11-20(12-8-17)32-27(30)31/h7-16,27H,2-6H2,1H3
InChIKeyZFBVDLBOJFFCOG-UHFFFAOYSA-N
MW440.48 g/mol
LogP8.66
Rot. Bonds8

About 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene

7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene (PubChem CID 139884419) has the molecular formula C27H24F4O and a molecular weight of 440.48 g/mol. Its IUPAC name is 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene.

Molecular Properties

Compound Name7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
PubChem CID139884419
Molecular FormulaC27H24F4O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
SMILESCCCCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)F)cc4)ccc32)c1F
InChIInChI=1S/C27H24F4O/c1-2-3-4-5-6-18-9-13-22-21-14-10-19(15-23(21)25(28)16-24(22)26(18)29)17-7-11-20(12-8-17)32-27(30)31/h7-16,27H,2-6H2,1H3
InChIKeyZFBVDLBOJFFCOG-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
CID 139884181
7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
CID 139884018
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 22045652
2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
CID 139883815
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
CID 139884213
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
CID 139875090
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
CID 139872286
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539

Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene?
The IUPAC name of 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene (CID 139884419) is 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene.
What is the SMILES notation for 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene?
The canonical SMILES for 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene is CCCCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)F)cc4)ccc32)c1F.
What is the InChIKey of 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene?
The InChIKey is ZFBVDLBOJFFCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O/c1-2-3-4-5-6-18-9-13-22-21-14-10-19(15-23(21)25(28)16-24(22)26(18)29)17-7-11-20(12-8-17)32-27(30)31/h7-16,27H,2-6H2,1H3.
What are the key properties of 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene?
7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene has a molecular weight of 440.48 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene is sourced from PubChem (CID 139884419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).