bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane

C56H52N4Si — CID 88543387

IUPACbis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane
SMILESCCC(C)(C)c1cc2c(cn1)c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5cnc(C(C)(C)CC)cc5n(-c5ccccc5)c4c3)cc1n2-c1ccccc1
InChIInChI=1S/C56H52N4Si/c1-7-55(3,4)53-35-51-47(37-57-53)45-31-29-43(33-49(45)59(51)39-21-13-9-14-22-39)61(41-25-17-11-18-26-41,42-27-19-12-20-28-42)44-30-32-46-48-38-58-54(56(5,6)8-2)36-52(48)60(50(46)34-44)40-23-15-10-16-24-40/h9-38H,7-8H2,1-6H3
InChIKeyJLBTZRXKQQDYCZ-UHFFFAOYSA-N
MW809.15 g/mol
LogP11.42
Rot. Bonds10

About bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane

bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane (PubChem CID 88543387) has the molecular formula C56H52N4Si and a molecular weight of 809.15 g/mol. Its IUPAC name is bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane.

Molecular Properties

Compound Namebis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane
PubChem CID88543387
Molecular FormulaC56H52N4Si
Molecular Weight809.15 g/mol
Exact Mass808.40
IUPAC Namebis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane
SMILESCCC(C)(C)c1cc2c(cn1)c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5cnc(C(C)(C)CC)cc5n(-c5ccccc5)c4c3)cc1n2-c1ccccc1
InChIInChI=1S/C56H52N4Si/c1-7-55(3,4)53-35-51-47(37-57-53)45-31-29-43(33-49(45)59(51)39-21-13-9-14-22-39)61(41-25-17-11-18-26-41,42-27-19-12-20-28-42)44-30-32-46-48-38-58-54(56(5,6)8-2)36-52(48)60(50(46)34-44)40-23-15-10-16-24-40/h9-38H,7-8H2,1-6H3
InChIKeyJLBTZRXKQQDYCZ-UHFFFAOYSA-N
XLogP11.42
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.15
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane?
The IUPAC name of bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane (CID 88543387) is bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane.
What is the SMILES notation for bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane?
The canonical SMILES for bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane is CCC(C)(C)c1cc2c(cn1)c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5cnc(C(C)(C)CC)cc5n(-c5ccccc5)c4c3)cc1n2-c1ccccc1.
What is the InChIKey of bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane?
The InChIKey is JLBTZRXKQQDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4Si/c1-7-55(3,4)53-35-51-47(37-57-53)45-31-29-43(33-49(45)59(51)39-21-13-9-14-22-39)61(41-25-17-11-18-26-41,42-27-19-12-20-28-42)44-30-32-46-48-38-58-54(56(5,6)8-2)36-52(48)60(50(46)34-44)40-23-15-10-16-24-40/h9-38H,7-8H2,1-6H3.
What are the key properties of bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane?
bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane has a molecular weight of 809.15 g/mol, XLogP of 11.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-methylbutan-2-yl)-5-phenylpyrido[4,3-b]indol-7-yl]-diphenylsilane is sourced from PubChem (CID 88543387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).