3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene

C52H34F6O2S2 — CID 139048435

IUPAC3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene
SMILESFC(F)(F)SC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21.FC(F)(F)SC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21
InChIInChI=1S/2C26H17F3OS/c2*27-26(28,29)31-23-17-25(19-10-3-1-4-11-19,20-12-5-2-6-13-20)30-22-16-15-18-9-7-8-14-21(18)24(22)23/h2*1-17H
InChIKeyAKLLNSZVTNTFEK-UHFFFAOYSA-N
MW868.96 g/mol
LogP15.54
Rot. Bonds6

About 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene

3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene (PubChem CID 139048435) has the molecular formula C52H34F6O2S2 and a molecular weight of 868.96 g/mol. Its IUPAC name is 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene.

Molecular Properties

Compound Name3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene
PubChem CID139048435
Molecular FormulaC52H34F6O2S2
Molecular Weight868.96 g/mol
Exact Mass868.19
IUPAC Name3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene
SMILESFC(F)(F)SC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21.FC(F)(F)SC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21
InChIInChI=1S/2C26H17F3OS/c2*27-26(28,29)31-23-17-25(19-10-3-1-4-11-19,20-12-5-2-6-13-20)30-22-16-15-18-9-7-8-14-21(18)24(22)23/h2*1-17H
InChIKeyAKLLNSZVTNTFEK-UHFFFAOYSA-N
XLogP15.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.96
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3H-Naphtho[2,1-b]pyran, 3,3-diphenyl-
CID 3104870
14-(4-Methoxyphenyl)-14H-dibenzo[a,j]xanthene
CID 340717
14-Phenyl-14H-dibenzo[a,j]xanthene
CID 12406405
1,3-diphenyl-1H-benzo[f]chromene
CID 102235412
3-(2-Fluorophenyl)-3-phenyl-3H-naphtho(2,1-b)pyran
CID 22590671
Benzo(a)pyrene, 1,6-diethoxy-
CID 186889
1,6-Dipropoxybenzo(a)pyrene
CID 188156
12-(4-fluorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
CID 71540699
12-Phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540814
12-(4-fluorophenyl)-10-phenyl-12H-benzo[a]xanthene
CID 168277155
10,12-diphenyl-12H-benzo[a]xanthene
CID 168285467
3,4-Bis(4-fluorophenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
CID 146162647

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene?
The IUPAC name of 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene (CID 139048435) is 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene.
What is the SMILES notation for 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene?
The canonical SMILES for 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene is FC(F)(F)SC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21.FC(F)(F)SC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3ccccc3c21.
What is the InChIKey of 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene?
The InChIKey is AKLLNSZVTNTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17F3OS/c2*27-26(28,29)31-23-17-25(19-10-3-1-4-11-19,20-12-5-2-6-13-20)30-22-16-15-18-9-7-8-14-21(18)24(22)23/h2*1-17H.
What are the key properties of 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene?
3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene has a molecular weight of 868.96 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-(trifluoromethylsulfanyl)benzo[f]chromene is sourced from PubChem (CID 139048435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).