2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene

C24H18F2 — CID 174891211

IUPAC2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
SMILESFc1ccc(C2CCc3c(ccc4c3ccc3ccccc34)C2)cc1F
InChIInChI=1S/C24H18F2/c25-23-12-8-17(14-24(23)26)16-6-9-20-18(13-16)7-11-21-19-4-2-1-3-15(19)5-10-22(20)21/h1-5,7-8,10-12,14,16H,6,9,13H2
InChIKeyZOLMOTASUVPHBP-UHFFFAOYSA-N
MW344.40 g/mol
LogP6.54
Rot. Bonds1

About 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene

2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174891211) has the molecular formula C24H18F2 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174891211
Molecular FormulaC24H18F2
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
SMILESFc1ccc(C2CCc3c(ccc4c3ccc3ccccc34)C2)cc1F
InChIInChI=1S/C24H18F2/c25-23-12-8-17(14-24(23)26)16-6-9-20-18(13-16)7-11-21-19-4-2-1-3-15(19)5-10-22(20)21/h1-5,7-8,10-12,14,16H,6,9,13H2
InChIKeyZOLMOTASUVPHBP-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene (CID 174891211) is 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene is Fc1ccc(C2CCc3c(ccc4c3ccc3ccccc34)C2)cc1F.
What is the InChIKey of 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is ZOLMOTASUVPHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2/c25-23-12-8-17(14-24(23)26)16-6-9-20-18(13-16)7-11-21-19-4-2-1-3-15(19)5-10-22(20)21/h1-5,7-8,10-12,14,16H,6,9,13H2.
What are the key properties of 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene?
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 344.40 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174891211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).