4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile

C31H43N3O4Si — CID 59747487

IUPAC4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
SMILESC[Si](C)(C)C#Cc1ccc(N2CCOCCOCCN(Cc3ccc(C#N)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C31H43N3O4Si/c1-39(2,3)25-12-28-8-10-31(11-9-28)34-15-19-37-23-21-35-17-13-33(14-18-36-22-24-38-20-16-34)27-30-6-4-29(26-32)5-7-30/h4-11H,13-24,27H2,1-3H3
InChIKeyKUWBTJCIISSZRG-UHFFFAOYSA-N
MW549.79 g/mol
LogP4.18
Rot. Bonds3

About 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile

4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile (PubChem CID 59747487) has the molecular formula C31H43N3O4Si and a molecular weight of 549.79 g/mol. Its IUPAC name is 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
PubChem CID59747487
Molecular FormulaC31H43N3O4Si
Molecular Weight549.79 g/mol
Exact Mass549.30
IUPAC Name4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
SMILESC[Si](C)(C)C#Cc1ccc(N2CCOCCOCCN(Cc3ccc(C#N)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C31H43N3O4Si/c1-39(2,3)25-12-28-8-10-31(11-9-28)34-15-19-37-23-21-35-17-13-33(14-18-36-22-24-38-20-16-34)27-30-6-4-29(26-32)5-7-30/h4-11H,13-24,27H2,1-3H3
InChIKeyKUWBTJCIISSZRG-UHFFFAOYSA-N
XLogP4.18
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.79
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
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4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
CID 95586172
4-[[1-(4-morpholin-4-ylphenyl)ethylamino]methyl]benzonitrile;hydrochloride
CID 48634323
4-[4-(2-trimethylsilylethynyl)phenyl]benzonitrile
CID 69484722
4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine
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4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
trimethyl-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]silane
CID 86259795
3-(4-cyanophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 34469649

Frequently Asked Questions

What is the IUPAC name of 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile (CID 59747487) is 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile is C[Si](C)(C)C#Cc1ccc(N2CCOCCOCCN(Cc3ccc(C#N)cc3)CCOCCOCC2)cc1.
What is the InChIKey of 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile?
The InChIKey is KUWBTJCIISSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4Si/c1-39(2,3)25-12-28-8-10-31(11-9-28)34-15-19-37-23-21-35-17-13-33(14-18-36-22-24-38-20-16-34)27-30-6-4-29(26-32)5-7-30/h4-11H,13-24,27H2,1-3H3.
What are the key properties of 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile?
4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile has a molecular weight of 549.79 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile is sourced from PubChem (CID 59747487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).