bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane

C40H56S2Si — CID 89128654

IUPACbis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane
SMILESCC1=C(c2ccc(C(C)(C)C)cc2)C2CC(C)C([Si](C)(C)C3C(C)CC4C(c5ccc(C(C)(C)C)cc5)=C(C)SC43)C2S1
InChIInChI=1S/C40H56S2Si/c1-23-21-31-33(27-13-17-29(18-14-27)39(5,6)7)25(3)41-35(31)37(23)43(11,12)38-24(2)22-32-34(26(4)42-36(32)38)28-15-19-30(20-16-28)40(8,9)10/h13-20,23-24,31-32,35-38H,21-22H2,1-12H3
InChIKeyQUIUQUURBLMYIA-UHFFFAOYSA-N
MW629.11 g/mol
LogP12.44
Rot. Bonds4

About bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane

bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane (PubChem CID 89128654) has the molecular formula C40H56S2Si and a molecular weight of 629.11 g/mol. Its IUPAC name is bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane.

Molecular Properties

Compound Namebis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane
PubChem CID89128654
Molecular FormulaC40H56S2Si
Molecular Weight629.11 g/mol
Exact Mass628.36
IUPAC Namebis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane
SMILESCC1=C(c2ccc(C(C)(C)C)cc2)C2CC(C)C([Si](C)(C)C3C(C)CC4C(c5ccc(C(C)(C)C)cc5)=C(C)SC43)C2S1
InChIInChI=1S/C40H56S2Si/c1-23-21-31-33(27-13-17-29(18-14-27)39(5,6)7)25(3)41-35(31)37(23)43(11,12)38-24(2)22-32-34(26(4)42-36(32)38)28-15-19-30(20-16-28)40(8,9)10/h13-20,23-24,31-32,35-38H,21-22H2,1-12H3
InChIKeyQUIUQUURBLMYIA-UHFFFAOYSA-N
XLogP12.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 512.44
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 bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane?
The IUPAC name of bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane (CID 89128654) is bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane.
What is the SMILES notation for bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane?
The canonical SMILES for bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane is CC1=C(c2ccc(C(C)(C)C)cc2)C2CC(C)C([Si](C)(C)C3C(C)CC4C(c5ccc(C(C)(C)C)cc5)=C(C)SC43)C2S1.
What is the InChIKey of bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane?
The InChIKey is QUIUQUURBLMYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56S2Si/c1-23-21-31-33(27-13-17-29(18-14-27)39(5,6)7)25(3)41-35(31)37(23)43(11,12)38-24(2)22-32-34(26(4)42-36(32)38)28-15-19-30(20-16-28)40(8,9)10/h13-20,23-24,31-32,35-38H,21-22H2,1-12H3.
What are the key properties of bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane?
bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane has a molecular weight of 629.11 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-tert-butylphenyl)-2,5-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]-dimethylsilane is sourced from PubChem (CID 89128654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).