2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile

C24H30N2Si — CID 100920096

IUPAC2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile
SMILESCCCC[Si](CCCC)(c1ccc(CC#N)cc1)c1ccc(CC#N)cc1
InChIInChI=1S/C24H30N2Si/c1-3-5-19-27(20-6-4-2,23-11-7-21(8-12-23)15-17-25)24-13-9-22(10-14-24)16-18-26/h7-14H,3-6,15-16,19-20H2,1-2H3
InChIKeyKXCBVWQSTVYLCN-UHFFFAOYSA-N
MW374.60 g/mol
LogP4.98
Rot. Bonds10

About 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile

2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile (PubChem CID 100920096) has the molecular formula C24H30N2Si and a molecular weight of 374.60 g/mol. Its IUPAC name is 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile
PubChem CID100920096
Molecular FormulaC24H30N2Si
Molecular Weight374.60 g/mol
Exact Mass374.22
IUPAC Name2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile
SMILESCCCC[Si](CCCC)(c1ccc(CC#N)cc1)c1ccc(CC#N)cc1
InChIInChI=1S/C24H30N2Si/c1-3-5-19-27(20-6-4-2,23-11-7-21(8-12-23)15-17-25)24-13-9-22(10-14-24)16-18-26/h7-14H,3-6,15-16,19-20H2,1-2H3
InChIKeyKXCBVWQSTVYLCN-UHFFFAOYSA-N
XLogP4.98
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentane;2-phenylacetonitrile
CID 175401788
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
bis[4-(1-bromoethyl)phenyl]-dibutylsilane
CID 67594782
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
2-[4-(hexan-2-ylamino)phenyl]acetonitrile
CID 43786419
2-[4-(heptan-3-ylamino)phenyl]acetonitrile
CID 63944926
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
2-(4-hydroxyphenyl)acetonitrile
CID 26548
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile (CID 100920096) is 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile is CCCC[Si](CCCC)(c1ccc(CC#N)cc1)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile?
The InChIKey is KXCBVWQSTVYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2Si/c1-3-5-19-27(20-6-4-2,23-11-7-21(8-12-23)15-17-25)24-13-9-22(10-14-24)16-18-26/h7-14H,3-6,15-16,19-20H2,1-2H3.
What are the key properties of 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile?
2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile has a molecular weight of 374.60 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dibutyl-[4-(cyanomethyl)phenyl]silyl]phenyl]acetonitrile is sourced from PubChem (CID 100920096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).