tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene

C174H214N4O4S2 — CID 157304553

IUPACtris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene
SMILESC1=CC(c2nc3ccccc3o2)=CCC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3s2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C13H11NO.C13H9NS.2C12H8O.3C12H10.C11H13NO.C11H13NS.C10H14.3C7H8.7C5H12/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;3*1-7-5-3-2-4-6-7;7*1-5(2,3)4/h2,4-9H,1,3H2;1-9H;2*1-8H;3*1-10H;2*4-7H,1-3H3;4-8H,1-3H3;3*2-6H,1H3;7*1-4H3
InChIKeyBCHMZZWHPWLCLL-UHFFFAOYSA-N
MW2489.78 g/mol
LogP54.81
Rot. Bonds5

About tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene

tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene (PubChem CID 157304553) has the molecular formula C174H214N4O4S2 and a molecular weight of 2489.78 g/mol. Its IUPAC name is tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene.

Molecular Properties

Compound Nametris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene
PubChem CID157304553
Molecular FormulaC174H214N4O4S2
Molecular Weight2489.78 g/mol
Exact Mass2487.61
IUPAC Nametris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene
SMILESC1=CC(c2nc3ccccc3o2)=CCC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3s2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C13H11NO.C13H9NS.2C12H8O.3C12H10.C11H13NO.C11H13NS.C10H14.3C7H8.7C5H12/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;3*1-7-5-3-2-4-6-7;7*1-5(2,3)4/h2,4-9H,1,3H2;1-9H;2*1-8H;3*1-10H;2*4-7H,1-3H3;4-8H,1-3H3;3*2-6H,1H3;7*1-4H3
InChIKeyBCHMZZWHPWLCLL-UHFFFAOYSA-N
XLogP54.81
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002489.78
LogP ≤ 554.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene?
The IUPAC name of tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene (CID 157304553) is tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene.
What is the SMILES notation for tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene?
The canonical SMILES for tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene is C1=CC(c2nc3ccccc3o2)=CCC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3s2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene?
The InChIKey is BCHMZZWHPWLCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO.C13H9NS.2C12H8O.3C12H10.C11H13NO.C11H13NS.C10H14.3C7H8.7C5H12/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;3*1-7-5-3-2-4-6-7;7*1-5(2,3)4/h2,4-9H,1,3H2;1-9H;2*1-8H;3*1-10H;2*4-7H,1-3H3;4-8H,1-3H3;3*2-6H,1H3;7*1-4H3.
What are the key properties of tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene?
tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene has a molecular weight of 2489.78 g/mol, XLogP of 54.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1'-biphenyl);tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-cyclohexa-1,5-dien-1-yl-1,3-benzoxazole;bis(dibenzofuran);heptakis(2,2-dimethylpropane);2-phenyl-1,3-benzothiazole;toluene is sourced from PubChem (CID 157304553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).