4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene

C81H118FN3 — CID 158560172

IUPAC4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C.Cc1cc(C(C)(C)C)cc(F)c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)cc1C.[C-]#[N+]c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C13H20.C12H17F.C12H15N.C12H18.C11H17N.C11H16.C10H15N/c1-9-7-12(13(4,5)6)8-10(2)11(9)3;1-8-6-10(12(3,4)5)7-11(13)9(8)2;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-8-6-10(11(3,4)5)12-7-9(8)2;1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4/h7-8H,1-6H3;6-7H,1-5H3;6-8H,1-4H3;6-8H,1-5H3;6-7H,1-5H3;5-8H,1-4H3;5-7H,1-4H3
InChIKeyHQTZTXJEONEEMA-UHFFFAOYSA-N
MW1152.85 g/mol
LogP24.07
Rot. Bonds

About 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene

4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene (PubChem CID 158560172) has the molecular formula C81H118FN3 and a molecular weight of 1152.85 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene
PubChem CID158560172
Molecular FormulaC81H118FN3
Molecular Weight1152.85 g/mol
Exact Mass1151.93
IUPAC Name4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C.Cc1cc(C(C)(C)C)cc(F)c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)cc1C.[C-]#[N+]c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C13H20.C12H17F.C12H15N.C12H18.C11H17N.C11H16.C10H15N/c1-9-7-12(13(4,5)6)8-10(2)11(9)3;1-8-6-10(12(3,4)5)7-11(13)9(8)2;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-8-6-10(11(3,4)5)12-7-9(8)2;1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4/h7-8H,1-6H3;6-7H,1-5H3;6-8H,1-4H3;6-8H,1-5H3;6-7H,1-5H3;5-8H,1-4H3;5-7H,1-4H3
InChIKeyHQTZTXJEONEEMA-UHFFFAOYSA-N
XLogP24.07
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.85
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene?
The IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene (CID 158560172) is 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene.
What is the SMILES notation for 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene?
The canonical SMILES for 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene is Cc1cc(C(C)(C)C)cc(C)c1C.Cc1cc(C(C)(C)C)cc(F)c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cn1.Cc1cnc(C(C)(C)C)cc1C.[C-]#[N+]c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene?
The InChIKey is HQTZTXJEONEEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C12H17F.C12H15N.C12H18.C11H17N.C11H16.C10H15N/c1-9-7-12(13(4,5)6)8-10(2)11(9)3;1-8-6-10(12(3,4)5)7-11(13)9(8)2;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-8-6-10(11(3,4)5)12-7-9(8)2;1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4/h7-8H,1-6H3;6-7H,1-5H3;6-8H,1-4H3;6-8H,1-5H3;6-7H,1-5H3;5-8H,1-4H3;5-7H,1-4H3.
What are the key properties of 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene?
4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene has a molecular weight of 1152.85 g/mol, XLogP of 24.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethylbenzene;2-tert-butyl-4,5-dimethylpyridine;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;5-tert-butyl-1,2,3-trimethylbenzene is sourced from PubChem (CID 158560172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).