isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene

C28H22F3N — CID 174522650

IUPACisoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1ccc2c(ccc3c4c(ccc32)CCCC4)c1.c1ccc2cnccc2c1
InChIInChI=1S/C19H15F3.C9H7N/c20-19(21,22)14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1/h5-11H,1-4H2;1-7H
InChIKeyXSFICHWMOGUSAG-UHFFFAOYSA-N
MW429.49 g/mol
LogP8.13
Rot. Bonds

About isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene

isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174522650) has the molecular formula C28H22F3N and a molecular weight of 429.49 g/mol. Its IUPAC name is isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Nameisoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174522650
Molecular FormulaC28H22F3N
Molecular Weight429.49 g/mol
Exact Mass429.17
IUPAC Nameisoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1ccc2c(ccc3c4c(ccc32)CCCC4)c1.c1ccc2cnccc2c1
InChIInChI=1S/C19H15F3.C9H7N/c20-19(21,22)14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1/h5-11H,1-4H2;1-7H
InChIKeyXSFICHWMOGUSAG-UHFFFAOYSA-N
XLogP8.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene (CID 174522650) is isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene is FC(F)(F)c1ccc2c(ccc3c4c(ccc32)CCCC4)c1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is XSFICHWMOGUSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3.C9H7N/c20-19(21,22)14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1/h5-11H,1-4H2;1-7H.
What are the key properties of isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 429.49 g/mol, XLogP of 8.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174522650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).