benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene

C118H96F3N3O2S2 — CID 157289789

IUPACbenzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
SMILESCC1(C)c2ccccc2-c2ccccc21.Cc1ccccc1.FC(F)(F)c1ccccc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C15H14.2C12H8O.2C12H8S.2C10H8.C7H5F3.C7H8.C6H6.3C5H5N/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;4*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-6-10-8-4-3-7-9(10)5-1;8-7(9,10)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1/h3-10H,1-2H3;4*1-8H;2*1-8H;1-5H;2-6H,1H3;1-6H;3*1-5H
InChIKeyBAQYWMKBMPSTKT-UHFFFAOYSA-N
MW1709.21 g/mol
LogP34.59
Rot. Bonds

About benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene

benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene (PubChem CID 157289789) has the molecular formula C118H96F3N3O2S2 and a molecular weight of 1709.21 g/mol. Its IUPAC name is benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene.

Molecular Properties

Compound Namebenzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
PubChem CID157289789
Molecular FormulaC118H96F3N3O2S2
Molecular Weight1709.21 g/mol
Exact Mass1707.69
IUPAC Namebenzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
SMILESCC1(C)c2ccccc2-c2ccccc21.Cc1ccccc1.FC(F)(F)c1ccccc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C15H14.2C12H8O.2C12H8S.2C10H8.C7H5F3.C7H8.C6H6.3C5H5N/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;4*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-6-10-8-4-3-7-9(10)5-1;8-7(9,10)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1/h3-10H,1-2H3;4*1-8H;2*1-8H;1-5H;2-6H,1H3;1-6H;3*1-5H
InChIKeyBAQYWMKBMPSTKT-UHFFFAOYSA-N
XLogP34.59
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.21
LogP ≤ 534.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene?
The IUPAC name of benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene (CID 157289789) is benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene.
What is the SMILES notation for benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene?
The canonical SMILES for benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene is CC1(C)c2ccccc2-c2ccccc21.Cc1ccccc1.FC(F)(F)c1ccccc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene?
The InChIKey is BAQYWMKBMPSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14.2C12H8O.2C12H8S.2C10H8.C7H5F3.C7H8.C6H6.3C5H5N/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;4*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2*1-2-6-10-8-4-3-7-9(10)5-1;8-7(9,10)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1/h3-10H,1-2H3;4*1-8H;2*1-8H;1-5H;2-6H,1H3;1-6H;3*1-5H.
What are the key properties of benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene?
benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene has a molecular weight of 1709.21 g/mol, XLogP of 34.59, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene is sourced from PubChem (CID 157289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).