4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane

C28H38N2SSi — CID 86581874

IUPAC4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane
SMILESCSc1ccc(-c2cc(CN3CC[Si](C)(C)CC3)c(C)n2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H38N2SSi/c1-21(2)23-7-11-26(12-8-23)30-22(3)25(20-29-15-17-32(5,6)18-16-29)19-28(30)24-9-13-27(31-4)14-10-24/h7-14,19,21H,15-18,20H2,1-6H3
InChIKeyDRCBRGQCEPAEAE-UHFFFAOYSA-N
MW462.78 g/mol
LogP7.82
Rot. Bonds6

About 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane

4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane (PubChem CID 86581874) has the molecular formula C28H38N2SSi and a molecular weight of 462.78 g/mol. Its IUPAC name is 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane.

Molecular Properties

Compound Name4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane
PubChem CID86581874
Molecular FormulaC28H38N2SSi
Molecular Weight462.78 g/mol
Exact Mass462.25
IUPAC Name4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane
SMILESCSc1ccc(-c2cc(CN3CC[Si](C)(C)CC3)c(C)n2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H38N2SSi/c1-21(2)23-7-11-26(12-8-23)30-22(3)25(20-29-15-17-32(5,6)18-16-29)19-28(30)24-9-13-27(31-4)14-10-24/h7-14,19,21H,15-18,20H2,1-6H3
InChIKeyDRCBRGQCEPAEAE-UHFFFAOYSA-N
XLogP7.82
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane?
The IUPAC name of 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane (CID 86581874) is 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane.
What is the SMILES notation for 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane?
The canonical SMILES for 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane is CSc1ccc(-c2cc(CN3CC[Si](C)(C)CC3)c(C)n2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane?
The InChIKey is DRCBRGQCEPAEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2SSi/c1-21(2)23-7-11-26(12-8-23)30-22(3)25(20-29-15-17-32(5,6)18-16-29)19-28(30)24-9-13-27(31-4)14-10-24/h7-14,19,21H,15-18,20H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane?
4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane has a molecular weight of 462.78 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[[2-methyl-5-(4-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]-1,4-azasilinane is sourced from PubChem (CID 86581874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).