benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene

C87H119F3O2SSi — CID 159606454

IUPACbenzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C(F)(F)F)c2ccccc2Oc2ccccc21.C[Si](C)(c1ccccc1)c1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C15H11F3O.C14H16Si.C13H10O.C13H12.C12H10S.10C2H6/c1-14(15(16,17)18)10-6-2-4-8-12(10)19-13-9-5-3-7-11(13)14;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10*1-2/h2-9H,1H3;3-12H,1-2H3;1-8H,9H2;1-10H,11H2;1-10H;10*1-2H3
InChIKeyMMDJBAGXZWLJEF-UHFFFAOYSA-N
MW1314.05 g/mol
LogP27.93
Rot. Bonds6

About benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene

benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene (PubChem CID 159606454) has the molecular formula C87H119F3O2SSi and a molecular weight of 1314.05 g/mol. Its IUPAC name is benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene.

Molecular Properties

Compound Namebenzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene
PubChem CID159606454
Molecular FormulaC87H119F3O2SSi
Molecular Weight1314.05 g/mol
Exact Mass1312.87
IUPAC Namebenzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C(F)(F)F)c2ccccc2Oc2ccccc21.C[Si](C)(c1ccccc1)c1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C15H11F3O.C14H16Si.C13H10O.C13H12.C12H10S.10C2H6/c1-14(15(16,17)18)10-6-2-4-8-12(10)19-13-9-5-3-7-11(13)14;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10*1-2/h2-9H,1H3;3-12H,1-2H3;1-8H,9H2;1-10H,11H2;1-10H;10*1-2H3
InChIKeyMMDJBAGXZWLJEF-UHFFFAOYSA-N
XLogP27.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.05
LogP ≤ 527.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene?
The IUPAC name of benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene (CID 159606454) is benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene.
What is the SMILES notation for benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene?
The canonical SMILES for benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C(F)(F)F)c2ccccc2Oc2ccccc21.C[Si](C)(c1ccccc1)c1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1O2.
What is the InChIKey of benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene?
The InChIKey is MMDJBAGXZWLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O.C14H16Si.C13H10O.C13H12.C12H10S.10C2H6/c1-14(15(16,17)18)10-6-2-4-8-12(10)19-13-9-5-3-7-11(13)14;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10*1-2/h2-9H,1H3;3-12H,1-2H3;1-8H,9H2;1-10H,11H2;1-10H;10*1-2H3.
What are the key properties of benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene?
benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene has a molecular weight of 1314.05 g/mol, XLogP of 27.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;dimethyl(diphenyl)silane;ethane;9-methyl-9-(trifluoromethyl)xanthene;phenylsulfanylbenzene;9H-xanthene is sourced from PubChem (CID 159606454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).