[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane

C41H58OSi — CID 178126142

IUPAC[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
SMILESCOc1c(C(C)(C)C)cc(-c2c3c(cc4c2CCCCC4)C([Si](C)(C)C2C(C)=C(C)C(C)=C2C)C(C)=C3)cc1C(C)(C)C
InChIInChI=1S/C41H58OSi/c1-24-20-32-33(38(24)43(13,14)39-27(4)25(2)26(3)28(39)5)21-29-18-16-15-17-19-31(29)36(32)30-22-34(40(6,7)8)37(42-12)35(23-30)41(9,10)11/h20-23,38-39H,15-19H2,1-14H3
InChIKeyPYKRIKAMIDYDHA-UHFFFAOYSA-N
MW595.00 g/mol
LogP12.03
Rot. Bonds4

About [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane

[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane (PubChem CID 178126142) has the molecular formula C41H58OSi and a molecular weight of 595.00 g/mol. Its IUPAC name is [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane.

Molecular Properties

Compound Name[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
PubChem CID178126142
Molecular FormulaC41H58OSi
Molecular Weight595.00 g/mol
Exact Mass594.43
IUPAC Name[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
SMILESCOc1c(C(C)(C)C)cc(-c2c3c(cc4c2CCCCC4)C([Si](C)(C)C2C(C)=C(C)C(C)=C2C)C(C)=C3)cc1C(C)(C)C
InChIInChI=1S/C41H58OSi/c1-24-20-32-33(38(24)43(13,14)39-27(4)25(2)26(3)28(39)5)21-29-18-16-15-17-19-31(29)36(32)30-22-34(40(6,7)8)37(42-12)35(23-30)41(9,10)11/h20-23,38-39H,15-19H2,1-14H3
InChIKeyPYKRIKAMIDYDHA-UHFFFAOYSA-N
XLogP12.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.00
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
The IUPAC name of [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane (CID 178126142) is [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane.
What is the SMILES notation for [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
The canonical SMILES for [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane is COc1c(C(C)(C)C)cc(-c2c3c(cc4c2CCCCC4)C([Si](C)(C)C2C(C)=C(C)C(C)=C2C)C(C)=C3)cc1C(C)(C)C.
What is the InChIKey of [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
The InChIKey is PYKRIKAMIDYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58OSi/c1-24-20-32-33(38(24)43(13,14)39-27(4)25(2)26(3)28(39)5)21-29-18-16-15-17-19-31(29)36(32)30-22-34(40(6,7)8)37(42-12)35(23-30)41(9,10)11/h20-23,38-39H,15-19H2,1-14H3.
What are the key properties of [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane?
[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane has a molecular weight of 595.00 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane is sourced from PubChem (CID 178126142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).