5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C45H32N4Si — CID 122383186

IUPAC5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C45H32N4Si/c1-5-17-33(18-6-1)43-46-44(34-19-7-2-8-20-34)48-45(47-43)35-29-31-36(32-30-35)49-39-25-13-15-27-41(39)50(37-21-9-3-10-22-37,38-23-11-4-12-24-38)42-28-16-14-26-40(42)49/h1-32H
InChIKeyVSYOEHHWZSYAQX-UHFFFAOYSA-N
MW656.87 g/mol
LogP8.03
Rot. Bonds6

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 122383186) has the molecular formula C45H32N4Si and a molecular weight of 656.87 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

Compound Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
PubChem CID122383186
Molecular FormulaC45H32N4Si
Molecular Weight656.87 g/mol
Exact Mass656.24
IUPAC Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C45H32N4Si/c1-5-17-33(18-6-1)43-46-44(34-19-7-2-8-20-34)48-45(47-43)35-29-31-36(32-30-35)49-39-25-13-15-27-41(39)50(37-21-9-3-10-22-37,38-23-11-4-12-24-38)42-28-16-14-26-40(42)49/h1-32H
InChIKeyVSYOEHHWZSYAQX-UHFFFAOYSA-N
XLogP8.03
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 122383186) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline.
What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
The InChIKey is VSYOEHHWZSYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4Si/c1-5-17-33(18-6-1)43-46-44(34-19-7-2-8-20-34)48-45(47-43)35-29-31-36(32-30-35)49-39-25-13-15-27-41(39)50(37-21-9-3-10-22-37,38-23-11-4-12-24-38)42-28-16-14-26-40(42)49/h1-32H.
What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 656.87 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 122383186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).