[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane

C58H66B2Si — CID 140727475

IUPAC[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane
SMILESCC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)[Si](C)(C)c2cccc4c(B(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc-3c24)cc1
InChIInChI=1S/C58H66B2Si/c1-55(2,3)39-18-26-43(27-19-39)59(44-28-20-40(21-29-44)56(4,5)6)47-34-35-48-49-36-37-51(50-16-15-17-52(54(49)50)61(13,14)53(48)38-47)60(45-30-22-41(23-31-45)57(7,8)9)46-32-24-42(25-33-46)58(10,11)12/h15-38H,1-14H3
InChIKeyAHCKFAJSFXFRNU-UHFFFAOYSA-N
MW812.88 g/mol
LogP9.87
Rot. Bonds6

About [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane

[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane (PubChem CID 140727475) has the molecular formula C58H66B2Si and a molecular weight of 812.88 g/mol. Its IUPAC name is [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane.

Molecular Properties

Compound Name[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane
PubChem CID140727475
Molecular FormulaC58H66B2Si
Molecular Weight812.88 g/mol
Exact Mass812.51
IUPAC Name[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane
SMILESCC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)[Si](C)(C)c2cccc4c(B(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc-3c24)cc1
InChIInChI=1S/C58H66B2Si/c1-55(2,3)39-18-26-43(27-19-39)59(44-28-20-40(21-29-44)56(4,5)6)47-34-35-48-49-36-37-51(50-16-15-17-52(54(49)50)61(13,14)53(48)38-47)60(45-30-22-41(23-31-45)57(7,8)9)46-32-24-42(25-33-46)58(10,11)12/h15-38H,1-14H3
InChIKeyAHCKFAJSFXFRNU-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.88
LogP ≤ 59.87
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 [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane?
The IUPAC name of [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane (CID 140727475) is [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane.
What is the SMILES notation for [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane?
The canonical SMILES for [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane is CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)[Si](C)(C)c2cccc4c(B(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc-3c24)cc1.
What is the InChIKey of [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane?
The InChIKey is AHCKFAJSFXFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66B2Si/c1-55(2,3)39-18-26-43(27-19-39)59(44-28-20-40(21-29-44)56(4,5)6)47-34-35-48-49-36-37-51(50-16-15-17-52(54(49)50)61(13,14)53(48)38-47)60(45-30-22-41(23-31-45)57(7,8)9)46-32-24-42(25-33-46)58(10,11)12/h15-38H,1-14H3.
What are the key properties of [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane?
[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane has a molecular weight of 812.88 g/mol, XLogP of 9.87, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane is sourced from PubChem (CID 140727475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).