1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane

C54H66Si3 — CID 15940603

IUPAC1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)[Si](c3c(C)cc(C)cc3C)(c3c(C)cc(C)cc3C)[Si]2(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C54H66Si3/c1-31-19-37(7)49(38(8)20-31)55(50-39(9)21-32(2)22-40(50)10)56(51-41(11)23-33(3)24-42(51)12,52-43(13)25-34(4)26-44(52)14)57(55,53-45(15)27-35(5)28-46(53)16)54-47(17)29-36(6)30-48(54)18/h19-30H,1-18H3
InChIKeyPETCVSBVJOTKBA-UHFFFAOYSA-N
MW799.38 g/mol
LogP9.58
Rot. Bonds6

About 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane

1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane (PubChem CID 15940603) has the molecular formula C54H66Si3 and a molecular weight of 799.38 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane.

Molecular Properties

Compound Name1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane
PubChem CID15940603
Molecular FormulaC54H66Si3
Molecular Weight799.38 g/mol
Exact Mass798.45
IUPAC Name1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)[Si](c3c(C)cc(C)cc3C)(c3c(C)cc(C)cc3C)[Si]2(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C54H66Si3/c1-31-19-37(7)49(38(8)20-31)55(50-39(9)21-32(2)22-40(50)10)56(51-41(11)23-33(3)24-42(51)12,52-43(13)25-34(4)26-44(52)14)57(55,53-45(15)27-35(5)28-46(53)16)54-47(17)29-36(6)30-48(54)18/h19-30H,1-18H3
InChIKeyPETCVSBVJOTKBA-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.38
LogP ≤ 59.58
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 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane?
The IUPAC name of 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane (CID 15940603) is 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane.
What is the SMILES notation for 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane?
The canonical SMILES for 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane is Cc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)[Si](c3c(C)cc(C)cc3C)(c3c(C)cc(C)cc3C)[Si]2(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane?
The InChIKey is PETCVSBVJOTKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66Si3/c1-31-19-37(7)49(38(8)20-31)55(50-39(9)21-32(2)22-40(50)10)56(51-41(11)23-33(3)24-42(51)12,52-43(13)25-34(4)26-44(52)14)57(55,53-45(15)27-35(5)28-46(53)16)54-47(17)29-36(6)30-48(54)18/h19-30H,1-18H3.
What are the key properties of 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane?
1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane has a molecular weight of 799.38 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexakis(2,4,6-trimethylphenyl)trisilirane is sourced from PubChem (CID 15940603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).