1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium

C35H26NOSSi+ — CID 164756855

IUPAC1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1sc2c([n+]1C)-c1ccccc1[Si]2(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H26NOSSi/c1-23-21-22-27-26-17-9-11-19-29(26)37-33(27)31(23)34-36(2)32-28-18-10-12-20-30(28)39(35(32)38-34,24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-22H,1-2H3/q+1
InChIKeyXCXJGECVCSBCNY-UHFFFAOYSA-N
MW536.75 g/mol
LogP5.81
Rot. Bonds3

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium (PubChem CID 164756855) has the molecular formula C35H26NOSSi+ and a molecular weight of 536.75 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium
PubChem CID164756855
Molecular FormulaC35H26NOSSi+
Molecular Weight536.75 g/mol
Exact Mass536.15
IUPAC Name1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1sc2c([n+]1C)-c1ccccc1[Si]2(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H26NOSSi/c1-23-21-22-27-26-17-9-11-19-29(26)37-33(27)31(23)34-36(2)32-28-18-10-12-20-30(28)39(35(32)38-34,24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-22H,1-2H3/q+1
InChIKeyXCXJGECVCSBCNY-UHFFFAOYSA-N
XLogP5.81
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-methyl-2-(3-methyldibenzofuran-4-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-3-ium
CID 177124574
3-methyl-2-(2-methylphenyl)-[1]benzofuro[3,2-g][1,3]benzoxazol-3-ium
CID 169309271
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
8,8-diphenyl-22-oxa-8-silapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 140863420
dimethyl-[1-methyl-2-(3-methyldibenzofuran-4-yl)quinolin-1-ium-4-yl]-phenylsilane
CID 164807935
2-(3-methyldibenzofuran-4-yl)pyridine
CID 118074682
3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756831
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 160836811
17,17-diphenyl-15,19-dioxa-17-silahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-1(18),2,4,6,8(16),9,11,13,20,22,24-undecaene
CID 140863388

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium (CID 164756855) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1sc2c([n+]1C)-c1ccccc1[Si]2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium?
The InChIKey is XCXJGECVCSBCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26NOSSi/c1-23-21-22-27-26-17-9-11-19-29(26)37-33(27)31(23)34-36(2)32-28-18-10-12-20-30(28)39(35(32)38-34,24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-22H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium?
1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium has a molecular weight of 536.75 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4,4-diphenyl-[1]benzosilolo[3,2-d][1,3]thiazol-1-ium is sourced from PubChem (CID 164756855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).