7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene

C23H15F2NS — CID 58807422

IUPAC7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene
SMILESCCc1ccc(-c2ccc3c(ccc4c(F)c(N=C=S)c(F)cc43)c2)cc1
InChIInChI=1S/C23H15F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-18-17(11-16)8-10-19-20(18)12-21(24)23(22(19)25)26-13-27/h3-12H,2H2,1H3
InChIKeyHMGZOZUCJZQBGM-UHFFFAOYSA-N
MW375.44 g/mol
LogP7.23
Rot. Bonds3

About 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene

7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene (PubChem CID 58807422) has the molecular formula C23H15F2NS and a molecular weight of 375.44 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene.

Molecular Properties

Compound Name7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene
PubChem CID58807422
Molecular FormulaC23H15F2NS
Molecular Weight375.44 g/mol
Exact Mass375.09
IUPAC Name7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene
SMILESCCc1ccc(-c2ccc3c(ccc4c(F)c(N=C=S)c(F)cc43)c2)cc1
InChIInChI=1S/C23H15F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-18-17(11-16)8-10-19-20(18)12-21(24)23(22(19)25)26-13-27/h3-12H,2H2,1H3
InChIKeyHMGZOZUCJZQBGM-UHFFFAOYSA-N
XLogP7.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene?
The IUPAC name of 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene (CID 58807422) is 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene.
What is the SMILES notation for 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene?
The canonical SMILES for 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene is CCc1ccc(-c2ccc3c(ccc4c(F)c(N=C=S)c(F)cc43)c2)cc1.
What is the InChIKey of 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene?
The InChIKey is HMGZOZUCJZQBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NS/c1-2-14-3-5-15(6-4-14)16-7-9-18-17(11-16)8-10-19-20(18)12-21(24)23(22(19)25)26-13-27/h3-12H,2H2,1H3.
What are the key properties of 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene?
7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene has a molecular weight of 375.44 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-1,3-difluoro-2-isothiocyanatophenanthrene is sourced from PubChem (CID 58807422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).