tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene

C138H178 — CID 157494784

IUPACtris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccccc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2ccccc2c1
InChIInChI=1S/C18H12.C14H22.3C12H10.C11H16.C10H8.C10H14.2C7H8.5C5H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-5-7-10(8-6-9)11(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;2*1-7-5-3-2-4-6-7;5*1-5(2,3)4/h1-12H;7-10H,1-6H3;3*1-10H;5-8H,1-4H3;1-8H;4-8H,1-3H3;2*2-6H,1H3;5*1-4H3
InChIKeyBXRVAQAOJDUTDT-UHFFFAOYSA-N
MW1836.94 g/mol
LogP42.86
Rot. Bonds3

About tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene

tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene (PubChem CID 157494784) has the molecular formula C138H178 and a molecular weight of 1836.94 g/mol. Its IUPAC name is tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene.

Molecular Properties

Compound Nametris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
PubChem CID157494784
Molecular FormulaC138H178
Molecular Weight1836.94 g/mol
Exact Mass1835.39
IUPAC Nametris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccccc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2ccccc2c1
InChIInChI=1S/C18H12.C14H22.3C12H10.C11H16.C10H8.C10H14.2C7H8.5C5H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-5-7-10(8-6-9)11(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;2*1-7-5-3-2-4-6-7;5*1-5(2,3)4/h1-12H;7-10H,1-6H3;3*1-10H;5-8H,1-4H3;1-8H;4-8H,1-3H3;2*2-6H,1H3;5*1-4H3
InChIKeyBXRVAQAOJDUTDT-UHFFFAOYSA-N
XLogP42.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001836.94
LogP ≤ 542.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene?
The IUPAC name of tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene (CID 157494784) is tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene.
What is the SMILES notation for tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene?
The canonical SMILES for tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccccc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)c1ccccc1c1ccccc21.c1ccc2ccccc2c1.
What is the InChIKey of tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene?
The InChIKey is BXRVAQAOJDUTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C14H22.3C12H10.C11H16.C10H8.C10H14.2C7H8.5C5H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;3*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-9-5-7-10(8-6-9)11(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;2*1-7-5-3-2-4-6-7;5*1-5(2,3)4/h1-12H;7-10H,1-6H3;3*1-10H;5-8H,1-4H3;1-8H;4-8H,1-3H3;2*2-6H,1H3;5*1-4H3.
What are the key properties of tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene?
tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene has a molecular weight of 1836.94 g/mol, XLogP of 42.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene is sourced from PubChem (CID 157494784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).