[3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane

C31H44OSi — CID 162279824

IUPAC[3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane
SMILESCc1cc(C(C)(C)C)c(OC(C)(C)C)c([Si](C)(C)C2C(C)CC3c4ccccc4C=CC32)c1
InChIInChI=1S/C31H44OSi/c1-20-17-26(30(3,4)5)28(32-31(6,7)8)27(18-20)33(9,10)29-21(2)19-25-23-14-12-11-13-22(23)15-16-24(25)29/h11-18,21,24-25,29H,19H2,1-10H3
InChIKeyPYMVHARXFRMFGQ-UHFFFAOYSA-N
MW460.78 g/mol
LogP8.22
Rot. Bonds3

About [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane

[3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane (PubChem CID 162279824) has the molecular formula C31H44OSi and a molecular weight of 460.78 g/mol. Its IUPAC name is [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane.

Molecular Properties

Compound Name[3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane
PubChem CID162279824
Molecular FormulaC31H44OSi
Molecular Weight460.78 g/mol
Exact Mass460.32
IUPAC Name[3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane
SMILESCc1cc(C(C)(C)C)c(OC(C)(C)C)c([Si](C)(C)C2C(C)CC3c4ccccc4C=CC32)c1
InChIInChI=1S/C31H44OSi/c1-20-17-26(30(3,4)5)28(32-31(6,7)8)27(18-20)33(9,10)29-21(2)19-25-23-14-12-11-13-22(23)15-16-24(25)29/h11-18,21,24-25,29H,19H2,1-10H3
InChIKeyPYMVHARXFRMFGQ-UHFFFAOYSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane?
The IUPAC name of [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane (CID 162279824) is [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane.
What is the SMILES notation for [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane?
The canonical SMILES for [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane is Cc1cc(C(C)(C)C)c(OC(C)(C)C)c([Si](C)(C)C2C(C)CC3c4ccccc4C=CC32)c1.
What is the InChIKey of [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane?
The InChIKey is PYMVHARXFRMFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44OSi/c1-20-17-26(30(3,4)5)28(32-31(6,7)8)27(18-20)33(9,10)29-21(2)19-25-23-14-12-11-13-22(23)15-16-24(25)29/h11-18,21,24-25,29H,19H2,1-10H3.
What are the key properties of [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane?
[3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane has a molecular weight of 460.78 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]-dimethyl-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)silane is sourced from PubChem (CID 162279824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).