2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene

C29H25F3O — CID 139883977

IUPAC2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
SMILESCCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C29H25F3O/c1-2-3-4-5-6-22-11-17-27-24(19-22)13-14-25-20-23(12-18-28(25)27)8-7-21-9-15-26(16-10-21)33-29(30,31)32/h9-20H,2-6H2,1H3
InChIKeyWYTCYHBUAMORJJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP8.41
Rot. Bonds6

About 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene

2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene (PubChem CID 139883977) has the molecular formula C29H25F3O and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene.

Molecular Properties

Compound Name2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
PubChem CID139883977
Molecular FormulaC29H25F3O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
SMILESCCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C29H25F3O/c1-2-3-4-5-6-22-11-17-27-24(19-22)13-14-25-20-23(12-18-28(25)27)8-7-21-9-15-26(16-10-21)33-29(30,31)32/h9-20H,2-6H2,1H3
InChIKeyWYTCYHBUAMORJJ-UHFFFAOYSA-N
XLogP8.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 58.41
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-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
The IUPAC name of 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene (CID 139883977) is 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene.
What is the SMILES notation for 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
The canonical SMILES for 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene is CCCCCCc1ccc2c(ccc3cc(C#Cc4ccc(OC(F)(F)F)cc4)ccc32)c1.
What is the InChIKey of 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
The InChIKey is WYTCYHBUAMORJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O/c1-2-3-4-5-6-22-11-17-27-24(19-22)13-14-25-20-23(12-18-28(25)27)8-7-21-9-15-26(16-10-21)33-29(30,31)32/h9-20H,2-6H2,1H3.
What are the key properties of 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene?
2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene has a molecular weight of 446.51 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene is sourced from PubChem (CID 139883977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).