[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane

C55H38SSi — CID 169035272

IUPAC[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1cccc(-c2ccc4ccc5c([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc6ccc2c4c65)c13
InChIInChI=1S/C55H38SSi/c1-55(2)47-23-13-12-21-41(47)45-33-46-50(34-48(45)55)56-49-24-14-22-42(54(46)49)40-29-25-35-27-31-44-51(32-28-36-26-30-43(40)52(35)53(36)44)57(37-15-6-3-7-16-37,38-17-8-4-9-18-38)39-19-10-5-11-20-39/h3-34H,1-2H3
InChIKeyFDSNDFXDSTVPAM-UHFFFAOYSA-N
MW759.06 g/mol
LogP12.30
Rot. Bonds5

About [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane

[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane (PubChem CID 169035272) has the molecular formula C55H38SSi and a molecular weight of 759.06 g/mol. Its IUPAC name is [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane.

Molecular Properties

Compound Name[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane
PubChem CID169035272
Molecular FormulaC55H38SSi
Molecular Weight759.06 g/mol
Exact Mass758.25
IUPAC Name[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1cccc(-c2ccc4ccc5c([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc6ccc2c4c65)c13
InChIInChI=1S/C55H38SSi/c1-55(2)47-23-13-12-21-41(47)45-33-46-50(34-48(45)55)56-49-24-14-22-42(54(46)49)40-29-25-35-27-31-44-51(32-28-36-26-30-43(40)52(35)53(36)44)57(37-15-6-3-7-16-37,38-17-8-4-9-18-38)39-19-10-5-11-20-39/h3-34H,1-2H3
InChIKeyFDSNDFXDSTVPAM-UHFFFAOYSA-N
XLogP12.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.06
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene
CID 147186453
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-[2-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199147
1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran
CID 169035291
14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 169035220
9,9-dimethyl-N-phenyl-N-(2-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-1-ylphenyl)fluoren-2-amine
CID 162771521
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130289429
2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328784
14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169035212

Frequently Asked Questions

What is the IUPAC name of [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane?
The IUPAC name of [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane (CID 169035272) is [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane.
What is the SMILES notation for [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane?
The canonical SMILES for [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane is CC1(C)c2ccccc2-c2cc3c(cc21)sc1cccc(-c2ccc4ccc5c([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc6ccc2c4c65)c13.
What is the InChIKey of [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane?
The InChIKey is FDSNDFXDSTVPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38SSi/c1-55(2)47-23-13-12-21-41(47)45-33-46-50(34-48(45)55)56-49-24-14-22-42(54(46)49)40-29-25-35-27-31-44-51(32-28-36-26-30-43(40)52(35)53(36)44)57(37-15-6-3-7-16-37,38-17-8-4-9-18-38)39-19-10-5-11-20-39/h3-34H,1-2H3.
What are the key properties of [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane?
[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane has a molecular weight of 759.06 g/mol, XLogP of 12.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane is sourced from PubChem (CID 169035272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).