4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile

C27H41NOSi2 — CID 10527602

IUPAC4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile
SMILESCOc1c(C#C[Si](C)(C)CCCC#N)cc(C)cc1C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H41NOSi2/c1-21(2)31(22(3)4,23(5)6)18-14-26-20-24(7)19-25(27(26)29-8)13-17-30(9,10)16-12-11-15-28/h19-23H,11-12,16H2,1-10H3
InChIKeyKCNADQGCFRZUIP-UHFFFAOYSA-N
MW451.80 g/mol
LogP7.48
Rot. Bonds7

About 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile

4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile (PubChem CID 10527602) has the molecular formula C27H41NOSi2 and a molecular weight of 451.80 g/mol. Its IUPAC name is 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile.

Molecular Properties

Compound Name4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile
PubChem CID10527602
Molecular FormulaC27H41NOSi2
Molecular Weight451.80 g/mol
Exact Mass451.27
IUPAC Name4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile
SMILESCOc1c(C#C[Si](C)(C)CCCC#N)cc(C)cc1C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H41NOSi2/c1-21(2)31(22(3)4,23(5)6)18-14-26-20-24(7)19-25(27(26)29-8)13-17-30(9,10)16-12-11-15-28/h19-23H,11-12,16H2,1-10H3
InChIKeyKCNADQGCFRZUIP-UHFFFAOYSA-N
XLogP7.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile?
The IUPAC name of 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile (CID 10527602) is 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile.
What is the SMILES notation for 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile?
The canonical SMILES for 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile is COc1c(C#C[Si](C)(C)CCCC#N)cc(C)cc1C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile?
The InChIKey is KCNADQGCFRZUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NOSi2/c1-21(2)31(22(3)4,23(5)6)18-14-26-20-24(7)19-25(27(26)29-8)13-17-30(9,10)16-12-11-15-28/h19-23H,11-12,16H2,1-10H3.
What are the key properties of 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile?
4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile has a molecular weight of 451.80 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile is sourced from PubChem (CID 10527602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).