bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane

C54H80Si — CID 162289442

IUPACbis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
SMILESCCC1=CC2C(CC(C)C2[Si](C)(C)C2C(C)CC3C(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)=CC(CC)=CC32)C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1
InChIInChI=1S/C54H80Si/c1-19-35-23-43(37-27-39(51(5,6)7)31-40(28-37)52(8,9)10)45-21-33(3)49(47(45)25-35)55(17,18)50-34(4)22-46-44(24-36(20-2)26-48(46)50)38-29-41(53(11,12)13)32-42(30-38)54(14,15)16/h23-34,45-50H,19-22H2,1-18H3
InChIKeyAMNZDTADMKEWBS-UHFFFAOYSA-N
MW757.32 g/mol
LogP16.04
Rot. Bonds6

About bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane

bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane (PubChem CID 162289442) has the molecular formula C54H80Si and a molecular weight of 757.32 g/mol. Its IUPAC name is bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane.

Molecular Properties

Compound Namebis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
PubChem CID162289442
Molecular FormulaC54H80Si
Molecular Weight757.32 g/mol
Exact Mass756.60
IUPAC Namebis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
SMILESCCC1=CC2C(CC(C)C2[Si](C)(C)C2C(C)CC3C(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)=CC(CC)=CC32)C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1
InChIInChI=1S/C54H80Si/c1-19-35-23-43(37-27-39(51(5,6)7)31-40(28-37)52(8,9)10)45-21-33(3)49(47(45)25-35)55(17,18)50-34(4)22-46-44(24-36(20-2)26-48(46)50)38-29-41(53(11,12)13)32-42(30-38)54(14,15)16/h23-34,45-50H,19-22H2,1-18H3
InChIKeyAMNZDTADMKEWBS-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.32
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?
The IUPAC name of bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane (CID 162289442) is bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane.
What is the SMILES notation for bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?
The canonical SMILES for bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane is CCC1=CC2C(CC(C)C2[Si](C)(C)C2C(C)CC3C(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)=CC(CC)=CC32)C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1.
What is the InChIKey of bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?
The InChIKey is AMNZDTADMKEWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80Si/c1-19-35-23-43(37-27-39(51(5,6)7)31-40(28-37)52(8,9)10)45-21-33(3)49(47(45)25-35)55(17,18)50-34(4)22-46-44(24-36(20-2)26-48(46)50)38-29-41(53(11,12)13)32-42(30-38)54(14,15)16/h23-34,45-50H,19-22H2,1-18H3.
What are the key properties of bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane?
bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane has a molecular weight of 757.32 g/mol, XLogP of 16.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3,5-ditert-butylphenyl)-6-ethyl-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane is sourced from PubChem (CID 162289442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).