2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene

C26H19ClF2 — CID 139883981

IUPAC2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
SMILESCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C26H19ClF2/c1-2-3-4-17-7-11-22-20(13-17)9-10-21-14-18(8-12-23(21)22)5-6-19-15-24(28)26(27)25(29)16-19/h7-16H,2-4H2,1H3
InChIKeyGXEDUBSEPFEQBE-UHFFFAOYSA-N
MW404.89 g/mol
LogP7.67
Rot. Bonds3

About 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene

2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene (PubChem CID 139883981) has the molecular formula C26H19ClF2 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene.

Molecular Properties

Compound Name2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
PubChem CID139883981
Molecular FormulaC26H19ClF2
Molecular Weight404.89 g/mol
Exact Mass404.11
IUPAC Name2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
SMILESCCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C26H19ClF2/c1-2-3-4-17-7-11-22-20(13-17)9-10-21-14-18(8-12-23(21)22)5-6-19-15-24(28)26(27)25(29)16-19/h7-16H,2-4H2,1H3
InChIKeyGXEDUBSEPFEQBE-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
2-butyl-7-[2-(3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883756
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851608
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
CID 139883471
2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
CID 22044919
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene?
The IUPAC name of 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene (CID 139883981) is 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene.
What is the SMILES notation for 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene?
The canonical SMILES for 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene is CCCCc1ccc2c(ccc3cc(C#Cc4cc(F)c(Cl)c(F)c4)ccc32)c1.
What is the InChIKey of 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene?
The InChIKey is GXEDUBSEPFEQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2/c1-2-3-4-17-7-11-22-20(13-17)9-10-21-14-18(8-12-23(21)22)5-6-19-15-24(28)26(27)25(29)16-19/h7-16H,2-4H2,1H3.
What are the key properties of 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene?
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene has a molecular weight of 404.89 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene is sourced from PubChem (CID 139883981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).