isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

C34H26F3N — CID 174578990

IUPACisoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1ccc(-c2cccc3c2ccc2c4c(ccc23)CCCC4)cc1.c1ccc2cnccc2c1
InChIInChI=1S/C25H19F3.C9H7N/c26-25(27,28)18-11-8-17(9-12-18)20-6-3-7-21-22(20)14-15-23-19-5-2-1-4-16(19)10-13-24(21)23;1-2-4-9-7-10-6-5-8(9)3-1/h3,6-15H,1-2,4-5H2;1-7H
InChIKeyAKKLXLXFXDHQPT-UHFFFAOYSA-N
MW505.58 g/mol
LogP9.79
Rot. Bonds1

About isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (PubChem CID 174578990) has the molecular formula C34H26F3N and a molecular weight of 505.58 g/mol. Its IUPAC name is isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Nameisoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
PubChem CID174578990
Molecular FormulaC34H26F3N
Molecular Weight505.58 g/mol
Exact Mass505.20
IUPAC Nameisoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1ccc(-c2cccc3c2ccc2c4c(ccc23)CCCC4)cc1.c1ccc2cnccc2c1
InChIInChI=1S/C25H19F3.C9H7N/c26-25(27,28)18-11-8-17(9-12-18)20-6-3-7-21-22(20)14-15-23-19-5-2-1-4-16(19)10-13-24(21)23;1-2-4-9-7-10-6-5-8(9)3-1/h3,6-15H,1-2,4-5H2;1-7H
InChIKeyAKKLXLXFXDHQPT-UHFFFAOYSA-N
XLogP9.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174474969
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine
CID 174572493
1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
CID 174697385
8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
CID 174631486
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
8-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174866199
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578

Frequently Asked Questions

What is the IUPAC name of isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (CID 174578990) is isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is FC(F)(F)c1ccc(-c2cccc3c2ccc2c4c(ccc23)CCCC4)cc1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The InChIKey is AKKLXLXFXDHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3.C9H7N/c26-25(27,28)18-11-8-17(9-12-18)20-6-3-7-21-22(20)14-15-23-19-5-2-1-4-16(19)10-13-24(21)23;1-2-4-9-7-10-6-5-8(9)3-1/h3,6-15H,1-2,4-5H2;1-7H.
What are the key properties of isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene has a molecular weight of 505.58 g/mol, XLogP of 9.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174578990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).