1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine

C37H30F3NO — CID 174548492

IUPAC1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
SMILESFC(F)(F)Oc1ccccc1C1=c2c(ccc3c2=CCc2ccccc2-3)C(Cc2ccccc2)CC1.c1ccncc1
InChIInChI=1S/C32H25F3O.C5H5N/c33-32(34,35)36-30-13-7-6-12-27(30)29-17-15-23(20-21-8-2-1-3-9-21)25-18-19-26-24-11-5-4-10-22(24)14-16-28(26)31(25)29;1-2-4-6-5-3-1/h1-13,16,18-19,23H,14-15,17,20H2;1-5H
InChIKeyPFFKFUCFOCKVFB-UHFFFAOYSA-N
MW561.65 g/mol
LogP7.99
Rot. Bonds4

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

1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine (PubChem CID 174548492) has the molecular formula C37H30F3NO and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine.

Molecular Properties

Compound Name1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
PubChem CID174548492
Molecular FormulaC37H30F3NO
Molecular Weight561.65 g/mol
Exact Mass561.23
IUPAC Name1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
SMILESFC(F)(F)Oc1ccccc1C1=c2c(ccc3c2=CCc2ccccc2-3)C(Cc2ccccc2)CC1.c1ccncc1
InChIInChI=1S/C32H25F3O.C5H5N/c33-32(34,35)36-30-13-7-6-12-27(30)29-17-15-23(20-21-8-2-1-3-9-21)25-18-19-26-24-11-5-4-10-22(24)14-16-28(26)31(25)29;1-2-4-6-5-3-1/h1-13,16,18-19,23H,14-15,17,20H2;1-5H
InChIKeyPFFKFUCFOCKVFB-UHFFFAOYSA-N
XLogP7.99
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine
CID 174583345
1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
CID 174568712
1-benzyl-1,2,3,6-tetrahydrochrysene
CID 174632975
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
(1S)-1-benzyl-2,3-dihydro-1H-indene
CID 134957742
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
4-[6-(10-benzyl-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)pyren-1-yl]pyridine
CID 123544830
[2-[2-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 118802410
2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134618210
6-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-naphthalen-1-one
CID 169410326
3-[2-(trifluoromethoxy)phenyl]pyridine-4-carbaldehyde
CID 134621239

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
The IUPAC name of 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine (CID 174548492) is 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine.
What is the SMILES notation for 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
The canonical SMILES for 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine is FC(F)(F)Oc1ccccc1C1=c2c(ccc3c2=CCc2ccccc2-3)C(Cc2ccccc2)CC1.c1ccncc1.
What is the InChIKey of 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
The InChIKey is PFFKFUCFOCKVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3O.C5H5N/c33-32(34,35)36-30-13-7-6-12-27(30)29-17-15-23(20-21-8-2-1-3-9-21)25-18-19-26-24-11-5-4-10-22(24)14-16-28(26)31(25)29;1-2-4-6-5-3-1/h1-13,16,18-19,23H,14-15,17,20H2;1-5H.
What are the key properties of 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine?
1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine has a molecular weight of 561.65 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine is sourced from PubChem (CID 174548492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).