2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene

C28H25F3 — CID 139883306

IUPAC2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1)CCc1cc(C#Cc3cc(F)c(F)c(F)c3)ccc1-2
InChIInChI=1S/C28H25F3/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(29)28(31)27(30)18-21/h9-10,13-18H,2-6,11-12H2,1H3
InChIKeyBLDBMKWONNRKOD-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.39
Rot. Bonds5

About 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene

2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene (PubChem CID 139883306) has the molecular formula C28H25F3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
PubChem CID139883306
Molecular FormulaC28H25F3
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1)CCc1cc(C#Cc3cc(F)c(F)c(F)c3)ccc1-2
InChIInChI=1S/C28H25F3/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(29)28(31)27(30)18-21/h9-10,13-18H,2-6,11-12H2,1H3
InChIKeyBLDBMKWONNRKOD-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
2-butyl-7-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-9,10-dihydrophenanthrene
CID 139883297
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
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-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene?
The IUPAC name of 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene (CID 139883306) is 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene?
The canonical SMILES for 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene is CCCCCCc1ccc2c(c1)CCc1cc(C#Cc3cc(F)c(F)c(F)c3)ccc1-2.
What is the InChIKey of 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene?
The InChIKey is BLDBMKWONNRKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3/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(29)28(31)27(30)18-21/h9-10,13-18H,2-6,11-12H2,1H3.
What are the key properties of 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene?
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene has a molecular weight of 418.50 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).