1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine

C38H32F3N — CID 174568712

IUPAC1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
SMILESFC(F)(F)c1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)C(CCc3ccccc3)CC2)cc1.c1ccncc1
InChIInChI=1S/C33H27F3.C5H5N/c34-33(35,36)26-16-12-25(13-17-26)28-18-14-24(11-10-22-6-2-1-3-7-22)29-20-21-30-27-9-5-4-8-23(27)15-19-31(30)32(28)29;1-2-4-6-5-3-1/h1-9,12-13,16-17,19-21,24H,10-11,14-15,18H2;1-5H
InChIKeyXQCIJOOKKGVDCQ-UHFFFAOYSA-N
MW559.68 g/mol
LogP8.50
Rot. Bonds4

About 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine

1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine (PubChem CID 174568712) has the molecular formula C38H32F3N and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
PubChem CID174568712
Molecular FormulaC38H32F3N
Molecular Weight559.68 g/mol
Exact Mass559.25
IUPAC Name1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
SMILESFC(F)(F)c1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)C(CCc3ccccc3)CC2)cc1.c1ccncc1
InChIInChI=1S/C33H27F3.C5H5N/c34-33(35,36)26-16-12-25(13-17-26)28-18-14-24(11-10-22-6-2-1-3-7-22)29-20-21-30-27-9-5-4-8-23(27)15-19-31(30)32(28)29;1-2-4-6-5-3-1/h1-9,12-13,16-17,19-21,24H,10-11,14-15,18H2;1-5H
InChIKeyXQCIJOOKKGVDCQ-UHFFFAOYSA-N
XLogP8.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine
CID 174583345
1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
CID 174548492
methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate
CID 174500686
4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride
CID 174476461
1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol
CID 174309848
1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol
CID 174419340
1-benzyl-1,2,3,6-tetrahydrochrysene
CID 174632975
3-[4-(trifluoromethyl)phenyl]-1H-indene
CID 90234386
2-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429581
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87789913
1-[2-(4-methylcyclohexyl)ethyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 22886828

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
The IUPAC name of 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine (CID 174568712) is 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine.
What is the SMILES notation for 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
The canonical SMILES for 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine is FC(F)(F)c1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)C(CCc3ccccc3)CC2)cc1.c1ccncc1.
What is the InChIKey of 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
The InChIKey is XQCIJOOKKGVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3.C5H5N/c34-33(35,36)26-16-12-25(13-17-26)28-18-14-24(11-10-22-6-2-1-3-7-22)29-20-21-30-27-9-5-4-8-23(27)15-19-31(30)32(28)29;1-2-4-6-5-3-1/h1-9,12-13,16-17,19-21,24H,10-11,14-15,18H2;1-5H.
What are the key properties of 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine has a molecular weight of 559.68 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine is sourced from PubChem (CID 174568712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).