1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]

C56H40N8Si — CID 58250124

IUPAC1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]
SMILESc1ccc(-c2ccc(N3c4ccccc4N(c4ccc(-c5ccccn5)cc4)[Si]34N(c3ccc(-c5ccccn5)cc3)c3ccccc3N4c3ccc(-c4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C56H40N8Si/c1-2-18-54-53(17-1)61(45-29-21-41(22-30-45)49-13-5-9-37-57-49)65(62(54)46-31-23-42(24-32-46)50-14-6-10-38-58-50)63(47-33-25-43(26-34-47)51-15-7-11-39-59-51)55-19-3-4-20-56(55)64(65)48-35-27-44(28-36-48)52-16-8-12-40-60-52/h1-40H
InChIKeyQULYODFXQWWBPR-UHFFFAOYSA-N
MW853.08 g/mol
LogP13.65
Rot. Bonds8

About 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]

1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole] (PubChem CID 58250124) has the molecular formula C56H40N8Si and a molecular weight of 853.08 g/mol. Its IUPAC name is 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole].

Molecular Properties

Compound Name1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]
PubChem CID58250124
Molecular FormulaC56H40N8Si
Molecular Weight853.08 g/mol
Exact Mass852.31
IUPAC Name1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]
SMILESc1ccc(-c2ccc(N3c4ccccc4N(c4ccc(-c5ccccn5)cc4)[Si]34N(c3ccc(-c5ccccn5)cc3)c3ccccc3N4c3ccc(-c4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C56H40N8Si/c1-2-18-54-53(17-1)61(45-29-21-41(22-30-45)49-13-5-9-37-57-49)65(62(54)46-31-23-42(24-32-46)50-14-6-10-38-58-50)63(47-33-25-43(26-34-47)51-15-7-11-39-59-51)55-19-3-4-20-56(55)64(65)48-35-27-44(28-36-48)52-16-8-12-40-60-52/h1-40H
InChIKeyQULYODFXQWWBPR-UHFFFAOYSA-N
XLogP13.65
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 513.65
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 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]?
The IUPAC name of 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole] (CID 58250124) is 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole].
What is the SMILES notation for 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]?
The canonical SMILES for 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole] is c1ccc(-c2ccc(N3c4ccccc4N(c4ccc(-c5ccccn5)cc4)[Si]34N(c3ccc(-c5ccccn5)cc3)c3ccccc3N4c3ccc(-c4ccccn4)cc3)cc2)nc1.
What is the InChIKey of 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]?
The InChIKey is QULYODFXQWWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N8Si/c1-2-18-54-53(17-1)61(45-29-21-41(22-30-45)49-13-5-9-37-57-49)65(62(54)46-31-23-42(24-32-46)50-14-6-10-38-58-50)63(47-33-25-43(26-34-47)51-15-7-11-39-59-51)55-19-3-4-20-56(55)64(65)48-35-27-44(28-36-48)52-16-8-12-40-60-52/h1-40H.
What are the key properties of 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]?
1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole] has a molecular weight of 853.08 g/mol, XLogP of 13.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole] is sourced from PubChem (CID 58250124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).