bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane

C54H50N6Si — CID 67988458

IUPACbis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane
SMILESCC(C)(C)Cc1cnc2c(c1)c1cc([Si](c3ccccc3)(c3ccccc3)c3cnc4c(c3)c3cc(CC(C)(C)C)cnc3n4-c3ccccc3)cnc1n2-c1ccccc1
InChIInChI=1S/C54H50N6Si/c1-53(2,3)31-37-27-45-47-29-43(35-57-51(47)59(49(45)55-33-37)39-19-11-7-12-20-39)61(41-23-15-9-16-24-41,42-25-17-10-18-26-42)44-30-48-46-28-38(32-54(4,5)6)34-56-50(46)60(52(48)58-36-44)40-21-13-8-14-22-40/h7-30,33-36H,31-32H2,1-6H3
InChIKeyAWWLLZBKJBXRAW-UHFFFAOYSA-N
MW811.12 g/mol
LogP10.02
Rot. Bonds8

About bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane

bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane (PubChem CID 67988458) has the molecular formula C54H50N6Si and a molecular weight of 811.12 g/mol. Its IUPAC name is bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane.

Molecular Properties

Compound Namebis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane
PubChem CID67988458
Molecular FormulaC54H50N6Si
Molecular Weight811.12 g/mol
Exact Mass810.39
IUPAC Namebis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane
SMILESCC(C)(C)Cc1cnc2c(c1)c1cc([Si](c3ccccc3)(c3ccccc3)c3cnc4c(c3)c3cc(CC(C)(C)C)cnc3n4-c3ccccc3)cnc1n2-c1ccccc1
InChIInChI=1S/C54H50N6Si/c1-53(2,3)31-37-27-45-47-29-43(35-57-51(47)59(49(45)55-33-37)39-19-11-7-12-20-39)61(41-23-15-9-16-24-41,42-25-17-10-18-26-42)44-30-48-46-28-38(32-54(4,5)6)34-56-50(46)60(52(48)58-36-44)40-21-13-8-14-22-40/h7-30,33-36H,31-32H2,1-6H3
InChIKeyAWWLLZBKJBXRAW-UHFFFAOYSA-N
XLogP10.02
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane?
The IUPAC name of bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane (CID 67988458) is bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane.
What is the SMILES notation for bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane?
The canonical SMILES for bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane is CC(C)(C)Cc1cnc2c(c1)c1cc([Si](c3ccccc3)(c3ccccc3)c3cnc4c(c3)c3cc(CC(C)(C)C)cnc3n4-c3ccccc3)cnc1n2-c1ccccc1.
What is the InChIKey of bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane?
The InChIKey is AWWLLZBKJBXRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N6Si/c1-53(2,3)31-37-27-45-47-29-43(35-57-51(47)59(49(45)55-33-37)39-19-11-7-12-20-39)61(41-23-15-9-16-24-41,42-25-17-10-18-26-42)44-30-48-46-28-38(32-54(4,5)6)34-56-50(46)60(52(48)58-36-44)40-21-13-8-14-22-40/h7-30,33-36H,31-32H2,1-6H3.
What are the key properties of bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane?
bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane has a molecular weight of 811.12 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[12-(2,2-dimethylpropyl)-8-phenyl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-diphenylsilane is sourced from PubChem (CID 67988458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).