2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C23H18F2 — CID 59770023

IUPAC2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESFC(F)c1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C23H18F2/c24-23(25)19-9-5-6-16(14-19)15-22-20-10-3-1-7-17(20)12-13-18-8-2-4-11-21(18)22/h1-11,14-15,23H,12-13H2
InChIKeyXXLMCABXSGLAJA-UHFFFAOYSA-N
MW332.39 g/mol
LogP6.31
Rot. Bonds2

About 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 59770023) has the molecular formula C23H18F2 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID59770023
Molecular FormulaC23H18F2
Molecular Weight332.39 g/mol
Exact Mass332.14
IUPAC Name2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESFC(F)c1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C23H18F2/c24-23(25)19-9-5-6-16(14-19)15-22-20-10-3-1-7-17(20)12-13-18-8-2-4-11-21(18)22/h1-11,14-15,23H,12-13H2
InChIKeyXXLMCABXSGLAJA-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 59770023) is 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is FC(F)c1cccc(C=C2c3ccccc3CCc3ccccc32)c1.
What is the InChIKey of 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is XXLMCABXSGLAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2/c24-23(25)19-9-5-6-16(14-19)15-22-20-10-3-1-7-17(20)12-13-18-8-2-4-11-21(18)22/h1-11,14-15,23H,12-13H2.
What are the key properties of 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 332.39 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 59770023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).