2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

C32H21BrF6 — CID 174833805

IUPAC2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1cccc(C2CC(c3ccc(C(F)(F)F)cc3Br)Cc3ccc4c(ccc5ccccc54)c32)c1
InChIInChI=1S/C32H21BrF6/c33-29-17-23(32(37,38)39)10-13-25(29)21-14-20-9-11-26-24-7-2-1-4-18(24)8-12-27(26)30(20)28(16-21)19-5-3-6-22(15-19)31(34,35)36/h1-13,15,17,21,28H,14,16H2
InChIKeyZWTGIIMVXYTAGS-UHFFFAOYSA-N
MW599.41 g/mol
LogP10.65
Rot. Bonds2

About 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (PubChem CID 174833805) has the molecular formula C32H21BrF6 and a molecular weight of 599.41 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
PubChem CID174833805
Molecular FormulaC32H21BrF6
Molecular Weight599.41 g/mol
Exact Mass598.07
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1cccc(C2CC(c3ccc(C(F)(F)F)cc3Br)Cc3ccc4c(ccc5ccccc54)c32)c1
InChIInChI=1S/C32H21BrF6/c33-29-17-23(32(37,38)39)10-13-25(29)21-14-20-9-11-26-24-7-2-1-4-18(24)8-12-27(26)30(20)28(16-21)19-5-3-6-22(15-19)31(34,35)36/h1-13,15,17,21,28H,14,16H2
InChIKeyZWTGIIMVXYTAGS-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.41
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-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

Related Compounds

1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174834129
2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
CID 174834184
1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
CID 175305946
2-(3-bromophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 172603248
2-bromo-1-cyclohexyl-4-(trifluoromethyl)benzene
CID 117104274
2,8-dimethyl-4-phenyl-1,2,3,4-tetrahydrochrysene
CID 174464566
8-chloro-2-methyl-4-phenyl-1,2,3,4-tetrahydrochrysene
CID 174464561
(2S,4R)-N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118729258
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 54373934
2-(trifluoromethyl)benzo[c]phenanthrene
CID 44623566
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
N-cyclopropyl-N-(1,2,3,4-tetrahydrochrysen-4-yl)-3-(trifluoromethyl)benzamide
CID 174881497

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (CID 174833805) is 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is FC(F)(F)c1cccc(C2CC(c3ccc(C(F)(F)F)cc3Br)Cc3ccc4c(ccc5ccccc54)c32)c1.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The InChIKey is ZWTGIIMVXYTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrF6/c33-29-17-23(32(37,38)39)10-13-25(29)21-14-20-9-11-26-24-7-2-1-4-18(24)8-12-27(26)30(20)28(16-21)19-5-3-6-22(15-19)31(34,35)36/h1-13,15,17,21,28H,14,16H2.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene has a molecular weight of 599.41 g/mol, XLogP of 10.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174833805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).