2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene

C29H23F5O — CID 139884152

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
SMILESCCCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)ccc32)c1
InChIInChI=1S/C29H23F5O/c1-2-3-4-5-6-19-9-13-24-22(15-19)11-12-23-16-20(10-14-25(23)24)7-8-21-17-26(30)28(27(31)18-21)35-29(32,33)34/h9-18H,2-6H2,1H3
InChIKeyRIWWBACYBDANKZ-UHFFFAOYSA-N
MW482.49 g/mol
LogP8.69
Rot. Bonds6

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene (PubChem CID 139884152) has the molecular formula C29H23F5O and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
PubChem CID139884152
Molecular FormulaC29H23F5O
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
SMILESCCCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)ccc32)c1
InChIInChI=1S/C29H23F5O/c1-2-3-4-5-6-19-9-13-24-22(15-19)11-12-23-16-20(10-14-25(23)24)7-8-21-17-26(30)28(27(31)18-21)35-29(32,33)34/h9-18H,2-6H2,1H3
InChIKeyRIWWBACYBDANKZ-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 58.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850643
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 142637977
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene (CID 139884152) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene is CCCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)ccc32)c1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene?
The InChIKey is RIWWBACYBDANKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5O/c1-2-3-4-5-6-19-9-13-24-22(15-19)11-12-23-16-20(10-14-25(23)24)7-8-21-17-26(30)28(27(31)18-21)35-29(32,33)34/h9-18H,2-6H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene?
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene has a molecular weight of 482.49 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene is sourced from PubChem (CID 139884152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).