benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane

C58H98N8S — CID 159698517

IUPACbenzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane
SMILESC.C.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccccn1.CC(C)(C)c1nccs1.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)C.c1ccccc1
InChIInChI=1S/C9H13N.2C8H13N.2C7H12N2.C7H11NS.C6H6.C4H10.2CH4/c1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-8-4-5-9-6;1-2-4-6-5-3-1;1-4(2)3;;/h4-7H,1-3H3;4-7H,1-3H3;4-6,9H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;1-6H;4H,1-3H3;2*1H4
InChIKeyMXIASCZUYAHSFU-UHFFFAOYSA-N
MW939.55 g/mol
LogP17.27
Rot. Bonds

About benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane

benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane (PubChem CID 159698517) has the molecular formula C58H98N8S and a molecular weight of 939.55 g/mol. Its IUPAC name is benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane.

Molecular Properties

Compound Namebenzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane
PubChem CID159698517
Molecular FormulaC58H98N8S
Molecular Weight939.55 g/mol
Exact Mass938.76
IUPAC Namebenzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane
SMILESC.C.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccccn1.CC(C)(C)c1nccs1.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)C.c1ccccc1
InChIInChI=1S/C9H13N.2C8H13N.2C7H12N2.C7H11NS.C6H6.C4H10.2CH4/c1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-8-4-5-9-6;1-2-4-6-5-3-1;1-4(2)3;;/h4-7H,1-3H3;4-7H,1-3H3;4-6,9H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;1-6H;4H,1-3H3;2*1H4
InChIKeyMXIASCZUYAHSFU-UHFFFAOYSA-N
XLogP17.27
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.55
LogP ≤ 517.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane?
The IUPAC name of benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane (CID 159698517) is benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane.
What is the SMILES notation for benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane?
The canonical SMILES for benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane is C.C.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccccn1.CC(C)(C)c1nccs1.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnc1.CC(C)C.c1ccccc1.
What is the InChIKey of benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane?
The InChIKey is MXIASCZUYAHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.2C8H13N.2C7H12N2.C7H11NS.C6H6.C4H10.2CH4/c1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-8-4-5-9-6;1-2-4-6-5-3-1;1-4(2)3;;/h4-7H,1-3H3;4-7H,1-3H3;4-6,9H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;1-6H;4H,1-3H3;2*1H4.
What are the key properties of benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane?
benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane has a molecular weight of 939.55 g/mol, XLogP of 17.27, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-tert-butylimidazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;2-tert-butyl-1,3-thiazole;methane;2-methylpropane is sourced from PubChem (CID 159698517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).