tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene

C69H132N2O2S — CID 158205594

IUPACtert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene
SMILESCC(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.CC(C)C.CC(C)C.CC(C)C.[O-][n+]1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H14.C5H5NO.C5H5N.5C5H12.C4H4O.C4H4S.4C4H10/c1-10(2,3)9-7-5-4-6-8-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;5*1-5(2,3)4;2*1-2-4-5-3-1;4*1-4(2)3/h4-8H,1-3H3;1-5H;1-5H;5*1-4H3;2*1-4H;4*4H,1-3H3
InChIKeyGBLPIBNOTKUIJR-UHFFFAOYSA-N
MW1053.89 g/mol
LogP24.32
Rot. Bonds

About tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene

tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene (PubChem CID 158205594) has the molecular formula C69H132N2O2S and a molecular weight of 1053.89 g/mol. Its IUPAC name is tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene.

Molecular Properties

Compound Nametert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene
PubChem CID158205594
Molecular FormulaC69H132N2O2S
Molecular Weight1053.89 g/mol
Exact Mass1053.00
IUPAC Nametert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene
SMILESCC(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.CC(C)C.CC(C)C.CC(C)C.[O-][n+]1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H14.C5H5NO.C5H5N.5C5H12.C4H4O.C4H4S.4C4H10/c1-10(2,3)9-7-5-4-6-8-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;5*1-5(2,3)4;2*1-2-4-5-3-1;4*1-4(2)3/h4-8H,1-3H3;1-5H;1-5H;5*1-4H3;2*1-4H;4*4H,1-3H3
InChIKeyGBLPIBNOTKUIJR-UHFFFAOYSA-N
XLogP24.32
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.89
LogP ≤ 524.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 161155031
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CID 157254931
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CID 159251318
furan;pyridine;toluene
CID 20561534
CID 160727220
CID 160727220
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CID 159559500
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decakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;thiophene
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2-methyl-1-oxidopyridin-1-ium;pyridine
CID 160954375
furan;tris(2-methylpropane);1H-pyrrole;thiophene
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CID 174915237

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene?
The IUPAC name of tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene (CID 158205594) is tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene.
What is the SMILES notation for tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene?
The canonical SMILES for tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene is 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.CC(C)C.CC(C)C.CC(C)C.[O-][n+]1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene?
The InChIKey is GBLPIBNOTKUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C5H5NO.C5H5N.5C5H12.C4H4O.C4H4S.4C4H10/c1-10(2,3)9-7-5-4-6-8-9;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;5*1-5(2,3)4;2*1-2-4-5-3-1;4*1-4(2)3/h4-8H,1-3H3;1-5H;1-5H;5*1-4H3;2*1-4H;4*4H,1-3H3.
What are the key properties of tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene?
tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene has a molecular weight of 1053.89 g/mol, XLogP of 24.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene is sourced from PubChem (CID 158205594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).