5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene

C39H28S2Si — CID 122365518

IUPAC5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene
SMILESC[Si]1(c2ccccc2)C(c2ccc3sccc3c2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc2sccc2c1
InChIInChI=1S/C39H28S2Si/c1-42(33-15-9-4-10-16-33)38(31-17-19-34-29(25-31)21-23-40-34)36(27-11-5-2-6-12-27)37(28-13-7-3-8-14-28)39(42)32-18-20-35-30(26-32)22-24-41-35/h2-26H,1H3
InChIKeyIBRRNCXGMATGRK-UHFFFAOYSA-N
MW588.87 g/mol
LogP10.72
Rot. Bonds5

About 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene

5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene (PubChem CID 122365518) has the molecular formula C39H28S2Si and a molecular weight of 588.87 g/mol. Its IUPAC name is 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene.

Molecular Properties

Compound Name5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene
PubChem CID122365518
Molecular FormulaC39H28S2Si
Molecular Weight588.87 g/mol
Exact Mass588.14
IUPAC Name5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene
SMILESC[Si]1(c2ccccc2)C(c2ccc3sccc3c2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc2sccc2c1
InChIInChI=1S/C39H28S2Si/c1-42(33-15-9-4-10-16-33)38(31-17-19-34-29(25-31)21-23-40-34)36(27-11-5-2-6-12-27)37(28-13-7-3-8-14-28)39(42)32-18-20-35-30(26-32)22-24-41-35/h2-26H,1H3
InChIKeyIBRRNCXGMATGRK-UHFFFAOYSA-N
XLogP10.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(1-benzothiophen-5-yl)-1,1-dimethyl-3,4-diphenylsilol-2-yl]-1-benzothiophene
CID 122365519
5-naphthalen-2-yl-1-benzothiophene
CID 101067943
1,1-dimethyl-2,5-dinaphthalen-2-yl-3,4-diphenylsilole
CID 54302855
3-(1-benzothiophen-5-yl)-1H-pyrrole
CID 67417716
2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine
CID 159314733
2-deuterio-5-phenyl-1-benzothiophene
CID 163287192
2-(2,3,6,7,8,9-hexakis-phenyl-4-thiophen-2-yl-5-silaspiro[4.4]nona-1,3,6,8-tetraen-1-yl)thiophene
CID 102191393
1,1-dimethyl-2,3,4,5-tetraphenylsilole
CID 139118741
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
4-(1-benzothiophen-5-yl)isoquinoline
CID 86224261
1-benzothiophene
CID 175697738
1-benzothiophene
CID 7221

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene?
The IUPAC name of 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene (CID 122365518) is 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene.
What is the SMILES notation for 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene?
The canonical SMILES for 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene is C[Si]1(c2ccccc2)C(c2ccc3sccc3c2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc2sccc2c1.
What is the InChIKey of 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene?
The InChIKey is IBRRNCXGMATGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28S2Si/c1-42(33-15-9-4-10-16-33)38(31-17-19-34-29(25-31)21-23-40-34)36(27-11-5-2-6-12-27)37(28-13-7-3-8-14-28)39(42)32-18-20-35-30(26-32)22-24-41-35/h2-26H,1H3.
What are the key properties of 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene?
5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene has a molecular weight of 588.87 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-benzothiophen-5-yl)-1-methyl-1,3,4-triphenylsilol-2-yl]-1-benzothiophene is sourced from PubChem (CID 122365518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).