cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene

C46H68N2 — CID 161156654

IUPACcumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene
SMILESC.C.C.CC(C)(C#N)C#N.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(c1ccccc1)c1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/C15H16.C14H22.C9H12.C5H6N2.3CH4/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-8(2)9-6-4-3-5-7-9;1-5(2,3-6)4-7;;;/h3-12H,1-2H3;7-10H,1-6H3;3-8H,1-2H3;1-2H3;3*1H4
InChIKeyUPJOIAWTEAGKGF-UHFFFAOYSA-N
MW649.06 g/mol
LogP14.07
Rot. Bonds3

About cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene

cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene (PubChem CID 161156654) has the molecular formula C46H68N2 and a molecular weight of 649.06 g/mol. Its IUPAC name is cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene.

Molecular Properties

Compound Namecumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene
PubChem CID161156654
Molecular FormulaC46H68N2
Molecular Weight649.06 g/mol
Exact Mass648.54
IUPAC Namecumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene
SMILESC.C.C.CC(C)(C#N)C#N.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(c1ccccc1)c1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/C15H16.C14H22.C9H12.C5H6N2.3CH4/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-8(2)9-6-4-3-5-7-9;1-5(2,3-6)4-7;;;/h3-12H,1-2H3;7-10H,1-6H3;3-8H,1-2H3;1-2H3;3*1H4
InChIKeyUPJOIAWTEAGKGF-UHFFFAOYSA-N
XLogP14.07
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(tert-butylbenzene);cumene;phenol
CID 161465137
acetonitrile;cumene
CID 141203612
2-(4-tert-butylphenyl)-2-phenylacetonitrile
CID 11414012
benzene;cumene
CID 157215889
2-phenylpropan-2-ylbenzene
CID 13065
CID 171375456
CID 171375456
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
cumene;methane;molecular iodine
CID 161218326
chloromethane;cumene;ethane
CID 160847695
CID 174377533
CID 174377533

Frequently Asked Questions

What is the IUPAC name of cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene?
The IUPAC name of cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene (CID 161156654) is cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene.
What is the SMILES notation for cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene?
The canonical SMILES for cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene is C.C.C.CC(C)(C#N)C#N.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(c1ccccc1)c1ccccc1.CC(C)c1ccccc1.
What is the InChIKey of cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene?
The InChIKey is UPJOIAWTEAGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C14H22.C9H12.C5H6N2.3CH4/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-8(2)9-6-4-3-5-7-9;1-5(2,3-6)4-7;;;/h3-12H,1-2H3;7-10H,1-6H3;3-8H,1-2H3;1-2H3;3*1H4.
What are the key properties of cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene?
cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene has a molecular weight of 649.06 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene is sourced from PubChem (CID 161156654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).