trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane

C40H44N2Si4 — CID 59467669

IUPACtrimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane
SMILESC[Si](C)(C)C#Cc1c2ccncc2c(C#C[Si](C)(C)C)c2cc3c(C#C[Si](C)(C)C)c4ccncc4c(C#C[Si](C)(C)C)c3cc12
InChIInChI=1S/C40H44N2Si4/c1-43(2,3)21-15-31-29-13-19-41-27-39(29)33(17-23-45(7,8)9)37-26-36-32(16-22-44(4,5)6)30-14-20-42-28-40(30)34(18-24-46(10,11)12)38(36)25-35(31)37/h13-14,19-20,25-28H,1-12H3
InChIKeyIEPSIOVDPQWNSC-UHFFFAOYSA-N
MW665.15 g/mol
LogP10.01
Rot. Bonds

About trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane

trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane (PubChem CID 59467669) has the molecular formula C40H44N2Si4 and a molecular weight of 665.15 g/mol. Its IUPAC name is trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane
PubChem CID59467669
Molecular FormulaC40H44N2Si4
Molecular Weight665.15 g/mol
Exact Mass664.26
IUPAC Nametrimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane
SMILESC[Si](C)(C)C#Cc1c2ccncc2c(C#C[Si](C)(C)C)c2cc3c(C#C[Si](C)(C)C)c4ccncc4c(C#C[Si](C)(C)C)c3cc12
InChIInChI=1S/C40H44N2Si4/c1-43(2,3)21-15-31-29-13-19-41-27-39(29)33(17-23-45(7,8)9)37-26-36-32(16-22-44(4,5)6)30-14-20-42-28-40(30)34(18-24-46(10,11)12)38(36)25-35(31)37/h13-14,19-20,25-28H,1-12H3
InChIKeyIEPSIOVDPQWNSC-UHFFFAOYSA-N
XLogP10.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.15
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane with MolForge

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Related Compounds

trimethyl-[2-[10,13,20-tris(2-trimethylsilylethynyl)-3-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaenyl]ethynyl]silane
CID 102311843
trimethyl-[2-[1-methyl-13-(2-trimethylsilylethynyl)pentacen-6-yl]ethynyl]silane
CID 59775484
tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
CID 171612357
3-(2-trimethylsilylethynyl)pyridin-4-amine
CID 23521597
2-[4-(2-trimethylsilylethynyl)phenyl]-1,6-naphthyridin-4-amine
CID 90316330
[4-(2-trimethylsilylethynyl)-3-pyridinyl] acetate
CID 175899348
trimethyl-[2-[3-[2-[4-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]-4-pyridinyl]ethynyl]silane
CID 11751469
2-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[4-[2,6-ditert-butyl-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 132506214
5,6-dimethyl-2,8-phenanthroline
CID 139435789
trimethyl-[2-[2,3,5,6-tetrafluoro-4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 145191695
trimethyl(2-pyrimidin-5-ylethynyl)silane
CID 15349669
4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine
CID 88536253

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane (CID 59467669) is trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane is C[Si](C)(C)C#Cc1c2ccncc2c(C#C[Si](C)(C)C)c2cc3c(C#C[Si](C)(C)C)c4ccncc4c(C#C[Si](C)(C)C)c3cc12.
What is the InChIKey of trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane?
The InChIKey is IEPSIOVDPQWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2Si4/c1-43(2,3)21-15-31-29-13-19-41-27-39(29)33(17-23-45(7,8)9)37-26-36-32(16-22-44(4,5)6)30-14-20-42-28-40(30)34(18-24-46(10,11)12)38(36)25-35(31)37/h13-14,19-20,25-28H,1-12H3.
What are the key properties of trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane?
trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane has a molecular weight of 665.15 g/mol, XLogP of 10.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4,15,22-tris(2-trimethylsilylethynyl)-7,18-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),6,8,11,13,15,17,19,21-undecaen-11-yl]ethynyl]silane is sourced from PubChem (CID 59467669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).