trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane

C36H31NOSi — CID 157408157

IUPACtrimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1ccc([Si](C)(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C36H31NOSi/c1-22-19-26(39(3,4)5)16-18-27(22)32-20-33(37-21-23(32)2)31-12-8-11-29-30-17-15-25-14-13-24-9-6-7-10-28(24)34(25)36(30)38-35(29)31/h6-21H,1-5H3/i1D3,2D3
InChIKeyFVSJXMHCGLMETL-WFGJKAKNSA-N
MW527.77 g/mol
LogP9.78
Rot. Bonds5

About trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane

trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane (PubChem CID 157408157) has the molecular formula C36H31NOSi and a molecular weight of 527.77 g/mol. Its IUPAC name is trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane.

Molecular Properties

Compound Nametrimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
PubChem CID157408157
Molecular FormulaC36H31NOSi
Molecular Weight527.77 g/mol
Exact Mass527.26
IUPAC Nametrimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1ccc([Si](C)(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C36H31NOSi/c1-22-19-26(39(3,4)5)16-18-27(22)32-20-33(37-21-23(32)2)31-12-8-11-29-30-17-15-25-14-13-24-9-6-7-10-28(24)34(25)36(30)38-35(29)31/h6-21H,1-5H3/i1D3,2D3
InChIKeyFVSJXMHCGLMETL-WFGJKAKNSA-N
XLogP9.78
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 59.78
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_3', 'substructure': 'N/A'}

Analyze trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane with MolForge

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Related Compounds

2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
[3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane
CID 170546286
4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157144601
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 176846616
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157360237
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine;2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;trideuterio(methylsulfinyl)methane
CID 159021397
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
trimethyl-[4-[2-(6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]germane
CID 168743718
4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 158314441
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane?
The IUPAC name of trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane (CID 157408157) is trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane.
What is the SMILES notation for trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane?
The canonical SMILES for trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1ccc([Si](C)(C)C)cc1C([2H])([2H])[2H].
What is the InChIKey of trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane?
The InChIKey is FVSJXMHCGLMETL-WFGJKAKNSA-N. The full InChI is InChI=1S/C36H31NOSi/c1-22-19-26(39(3,4)5)16-18-27(22)32-20-33(37-21-23(32)2)31-12-8-11-29-30-17-15-25-14-13-24-9-6-7-10-28(24)34(25)36(30)38-35(29)31/h6-21H,1-5H3/i1D3,2D3.
What are the key properties of trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane?
trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane has a molecular weight of 527.77 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane is sourced from PubChem (CID 157408157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).