benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile

C44H62N2 — CID 163881014

IUPACbenzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C#N.CC(C)(C)c1ccccc1.N#Cc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H14.C7H5N.C5H9N.2C5H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-10(2,3)9-7-5-4-6-8-9;8-6-7-4-2-1-3-5-7;1-5(2,3)4-6;2*1-5(2,3)4/h1-10H;4-8H,1-3H3;1-5H;1-3H3;2*1-4H3
InChIKeyPTEVRHFZSHQSER-UHFFFAOYSA-N
MW618.99 g/mol
LogP13.56
Rot. Bonds1

About benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile

benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile (PubChem CID 163881014) has the molecular formula C44H62N2 and a molecular weight of 618.99 g/mol. Its IUPAC name is benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile.

Molecular Properties

Compound Namebenzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile
PubChem CID163881014
Molecular FormulaC44H62N2
Molecular Weight618.99 g/mol
Exact Mass618.49
IUPAC Namebenzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C#N.CC(C)(C)c1ccccc1.N#Cc1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H14.C7H5N.C5H9N.2C5H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-10(2,3)9-7-5-4-6-8-9;8-6-7-4-2-1-3-5-7;1-5(2,3)4-6;2*1-5(2,3)4/h1-10H;4-8H,1-3H3;1-5H;1-3H3;2*1-4H3
InChIKeyPTEVRHFZSHQSER-UHFFFAOYSA-N
XLogP13.56
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.99
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
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CID 102136380
(14N)benzonitrile
CID 102268532
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
tert-butylbenzene;molecular nitrogen
CID 146464751
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
sodium;benzonitrile;ethane
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bis(benzonitrile);dibromonickel
CID 22599309
sodium;benzonitrile;hydroxide
CID 174884418
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
benzonitrile;hydron;fluoride
CID 22022751

Frequently Asked Questions

What is the IUPAC name of benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile?
The IUPAC name of benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile (CID 163881014) is benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile.
What is the SMILES notation for benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile?
The canonical SMILES for benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C#N.CC(C)(C)c1ccccc1.N#Cc1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile?
The InChIKey is PTEVRHFZSHQSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H14.C7H5N.C5H9N.2C5H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-10(2,3)9-7-5-4-6-8-9;8-6-7-4-2-1-3-5-7;1-5(2,3)4-6;2*1-5(2,3)4/h1-10H;4-8H,1-3H3;1-5H;1-3H3;2*1-4H3.
What are the key properties of benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile?
benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile has a molecular weight of 618.99 g/mol, XLogP of 13.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile is sourced from PubChem (CID 163881014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).