(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene

C36H33F3 — CID 175301683

IUPAC(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene
SMILESCc1ccccc1[C@@]1(c2ccc(C(F)(F)F)cc2)CC[C@@H](CC2CC2)c2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C36H33F3/c1-23-6-2-5-9-32(23)35(27-13-15-28(16-14-27)36(37,38)39)21-20-26(22-24-10-11-24)34-31-17-12-25-7-3-4-8-29(25)30(31)18-19-33(34)35/h2-9,13-16,18-19,24,26H,10-12,17,20-22H2,1H3/t26-,35-/m0/s1
InChIKeyDRBDJHGAYFAFFD-CYFIQEHSSA-N
MW522.65 g/mol
LogP9.79
Rot. Bonds4

About (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene

(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene (PubChem CID 175301683) has the molecular formula C36H33F3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene.

Molecular Properties

Compound Name(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene
PubChem CID175301683
Molecular FormulaC36H33F3
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene
SMILESCc1ccccc1[C@@]1(c2ccc(C(F)(F)F)cc2)CC[C@@H](CC2CC2)c2c1ccc1c2CCc2ccccc2-1
InChIInChI=1S/C36H33F3/c1-23-6-2-5-9-32(23)35(27-13-15-28(16-14-27)36(37,38)39)21-20-26(22-24-10-11-24)34-31-17-12-25-7-3-4-8-29(25)30(31)18-19-33(34)35/h2-9,13-16,18-19,24,26H,10-12,17,20-22H2,1H3/t26-,35-/m0/s1
InChIKeyDRBDJHGAYFAFFD-CYFIQEHSSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene with MolForge

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Related Compounds

1-(4-chlorophenyl)-4-methyl-1-(2-methylphenyl)-3,4,5,6-tetrahydro-2H-chrysene
CID 174591494
1-(4-chlorophenyl)-4-methyl-1-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-chrysene
CID 174591500
1-(2-fluorophenyl)-4-methyl-1-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-chrysene
CID 174606167
1-benzyl-1-(4-fluorophenyl)-4-methyl-3,4,5,6-tetrahydro-2H-chrysene
CID 174606231
6-[1-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6-tetrahydro-2H-chrysen-1-yl]-1H-1,5-benzodiazepine
CID 174762237
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
9,10-dihydrophenanthrene;ethane
CID 143759681
2-(2-methylphenyl)-5-(trifluoromethyl)aniline
CID 114043492
4-methyl-N,N-bis[4-[9-[4-(trifluoromethyl)phenyl]fluoren-9-yl]phenyl]aniline
CID 101495641
9-[4-(9H-fluoren-3-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 159939100
1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile
CID 174721362
2,2,2-trifluoro-N-(1-methyl-3,4,5,6-tetrahydrochrysen-3-yl)acetamide
CID 174320988

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene?
The IUPAC name of (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene (CID 175301683) is (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene.
What is the SMILES notation for (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene?
The canonical SMILES for (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene is Cc1ccccc1[C@@]1(c2ccc(C(F)(F)F)cc2)CC[C@@H](CC2CC2)c2c1ccc1c2CCc2ccccc2-1.
What is the InChIKey of (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene?
The InChIKey is DRBDJHGAYFAFFD-CYFIQEHSSA-N. The full InChI is InChI=1S/C36H33F3/c1-23-6-2-5-9-32(23)35(27-13-15-28(16-14-27)36(37,38)39)21-20-26(22-24-10-11-24)34-31-17-12-25-7-3-4-8-29(25)30(31)18-19-33(34)35/h2-9,13-16,18-19,24,26H,10-12,17,20-22H2,1H3/t26-,35-/m0/s1.
What are the key properties of (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene?
(1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene has a molecular weight of 522.65 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(cyclopropylmethyl)-1-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-chrysene is sourced from PubChem (CID 175301683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).