4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine

C73H52N8Si2 — CID 159185278

IUPAC4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
SMILESc1ccc([Si]2(c3ccccc3)c3ccccc3N(c3nc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5ccncc5)cc4)nc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)n3)c3ccccc32)cc1
InChIInChI=1S/C73H52N8Si2/c1-5-21-59(22-6-1)82(60-23-7-2-8-24-60)67-33-17-13-29-63(67)80(64-30-14-18-34-68(64)82)72-76-71(79(57-41-37-53(38-42-57)55-45-49-74-50-46-55)58-43-39-54(40-44-58)56-47-51-75-52-48-56)77-73(78-72)81-65-31-15-19-35-69(65)83(61-25-9-3-10-26-61,62-27-11-4-12-28-62)70-36-20-16-32-66(70)81/h1-52H
InChIKeyLFWUNZXQQFZKSF-UHFFFAOYSA-N
MW1097.45 g/mol
LogP11.79
Rot. Bonds11

About 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine

4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine (PubChem CID 159185278) has the molecular formula C73H52N8Si2 and a molecular weight of 1097.45 g/mol. Its IUPAC name is 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
PubChem CID159185278
Molecular FormulaC73H52N8Si2
Molecular Weight1097.45 g/mol
Exact Mass1096.39
IUPAC Name4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine
SMILESc1ccc([Si]2(c3ccccc3)c3ccccc3N(c3nc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5ccncc5)cc4)nc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)n3)c3ccccc32)cc1
InChIInChI=1S/C73H52N8Si2/c1-5-21-59(22-6-1)82(60-23-7-2-8-24-60)67-33-17-13-29-63(67)80(64-30-14-18-34-68(64)82)72-76-71(79(57-41-37-53(38-42-57)55-45-49-74-50-46-55)58-43-39-54(40-44-58)56-47-51-75-52-48-56)77-73(78-72)81-65-31-15-19-35-69(65)83(61-25-9-3-10-26-61,62-27-11-4-12-28-62)70-36-20-16-32-66(70)81/h1-52H
InChIKeyLFWUNZXQQFZKSF-UHFFFAOYSA-N
XLogP11.79
TPSA74.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.45
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine (CID 159185278) is 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine is c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3nc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5ccncc5)cc4)nc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)n3)c3ccccc32)cc1.
What is the InChIKey of 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
The InChIKey is LFWUNZXQQFZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52N8Si2/c1-5-21-59(22-6-1)82(60-23-7-2-8-24-60)67-33-17-13-29-63(67)80(64-30-14-18-34-68(64)82)72-76-71(79(57-41-37-53(38-42-57)55-45-49-74-50-46-55)58-43-39-54(40-44-58)56-47-51-75-52-48-56)77-73(78-72)81-65-31-15-19-35-69(65)83(61-25-9-3-10-26-61,62-27-11-4-12-28-62)70-36-20-16-32-66(70)81/h1-52H.
What are the key properties of 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine?
4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 1097.45 g/mol, XLogP of 11.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-bis(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 159185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).