dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane

C38H32S2Si — CID 68999609

IUPACdimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane
SMILESCC1=Cc2c(sc3cccc(-c4ccccc4)c23)C1[Si](C)(C)C1C(C)=Cc2c1sc1cccc(-c3ccccc3)c21
InChIInChI=1S/C38H32S2Si/c1-23-21-29-33-27(25-13-7-5-8-14-25)17-11-19-31(33)39-35(29)37(23)41(3,4)38-24(2)22-30-34-28(26-15-9-6-10-16-26)18-12-20-32(34)40-36(30)38/h5-22,37-38H,1-4H3
InChIKeyNWDJYFPJYHARTP-UHFFFAOYSA-N
MW580.89 g/mol
LogP11.94
Rot. Bonds4

About dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane

dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane (PubChem CID 68999609) has the molecular formula C38H32S2Si and a molecular weight of 580.89 g/mol. Its IUPAC name is dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane.

Molecular Properties

Compound Namedimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane
PubChem CID68999609
Molecular FormulaC38H32S2Si
Molecular Weight580.89 g/mol
Exact Mass580.17
IUPAC Namedimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane
SMILESCC1=Cc2c(sc3cccc(-c4ccccc4)c23)C1[Si](C)(C)C1C(C)=Cc2c1sc1cccc(-c3ccccc3)c21
InChIInChI=1S/C38H32S2Si/c1-23-21-29-33-27(25-13-7-5-8-14-25)17-11-19-31(33)39-35(29)37(23)41(3,4)38-24(2)22-30-34-28(26-15-9-6-10-16-26)18-12-20-32(34)40-36(30)38/h5-22,37-38H,1-4H3
InChIKeyNWDJYFPJYHARTP-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane?
The IUPAC name of dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane (CID 68999609) is dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane.
What is the SMILES notation for dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane?
The canonical SMILES for dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane is CC1=Cc2c(sc3cccc(-c4ccccc4)c23)C1[Si](C)(C)C1C(C)=Cc2c1sc1cccc(-c3ccccc3)c21.
What is the InChIKey of dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane?
The InChIKey is NWDJYFPJYHARTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32S2Si/c1-23-21-29-33-27(25-13-7-5-8-14-25)17-11-19-31(33)39-35(29)37(23)41(3,4)38-24(2)22-30-34-28(26-15-9-6-10-16-26)18-12-20-32(34)40-36(30)38/h5-22,37-38H,1-4H3.
What are the key properties of dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane?
dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane has a molecular weight of 580.89 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(2-methyl-8-phenyl-3H-cyclopenta[b][1]benzothiol-3-yl)silane is sourced from PubChem (CID 68999609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).