3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium

C25H33N2Si2+ — CID 172534879

IUPAC3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2nc3c(c[n+]2C)[Si](C)(C)CC[Si]3(C)C)cc1-c1ccccc1
InChIInChI=1S/C25H33N2Si2/c1-18-15-19(2)22(16-21(18)20-11-9-8-10-12-20)24-26-25-23(17-27(24)3)28(4,5)13-14-29(25,6)7/h8-12,15-17H,13-14H2,1-7H3/q+1/i1D3
InChIKeyPBJOUTXDWYNCGL-FIBGUPNXSA-N
MW420.74 g/mol
LogP4.70
Rot. Bonds3

About 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium

3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium (PubChem CID 172534879) has the molecular formula C25H33N2Si2+ and a molecular weight of 420.74 g/mol. Its IUPAC name is 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium
PubChem CID172534879
Molecular FormulaC25H33N2Si2+
Molecular Weight420.74 g/mol
Exact Mass420.24
IUPAC Name3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2nc3c(c[n+]2C)[Si](C)(C)CC[Si]3(C)C)cc1-c1ccccc1
InChIInChI=1S/C25H33N2Si2/c1-18-15-19(2)22(16-21(18)20-11-9-8-10-12-20)24-26-25-23(17-27(24)3)28(4,5)13-14-29(25,6)7/h8-12,15-17H,13-14H2,1-7H3/q+1/i1D3
InChIKeyPBJOUTXDWYNCGL-FIBGUPNXSA-N
XLogP4.70
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
CID 176617876
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
CID 176865281
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium
CID 177095977
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
CID 172534733
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166503326
5-(2-deuteriopropan-2-yl)-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridine
CID 166503371

Frequently Asked Questions

What is the IUPAC name of 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium?
The IUPAC name of 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium (CID 172534879) is 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium.
What is the SMILES notation for 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium?
The canonical SMILES for 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium is [2H]C([2H])([2H])c1cc(C)c(-c2nc3c(c[n+]2C)[Si](C)(C)CC[Si]3(C)C)cc1-c1ccccc1.
What is the InChIKey of 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium?
The InChIKey is PBJOUTXDWYNCGL-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H33N2Si2/c1-18-15-19(2)22(16-21(18)20-11-9-8-10-12-20)24-26-25-23(17-27(24)3)28(4,5)13-14-29(25,6)7/h8-12,15-17H,13-14H2,1-7H3/q+1/i1D3.
What are the key properties of 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium?
3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium has a molecular weight of 420.74 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5,8,8-pentamethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-6,7-dihydro-[1,4]disilino[2,3-d]pyrimidin-3-ium is sourced from PubChem (CID 172534879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).