2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine

C45H34N2OSSi — CID 123150286

IUPAC2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2c(-c3cc(-c4ccccn4)cc(-c4ccc5sc6ccccc6c5c4)n3)cccc2[Si]1(C)C
InChIInChI=1S/C45H34N2OSSi/c1-45(2)33-15-7-5-13-30(33)42-34(45)20-22-41-44(42)48-43-31(14-11-18-40(43)50(41,3)4)37-26-28(35-16-9-10-23-46-35)25-36(47-37)27-19-21-39-32(24-27)29-12-6-8-17-38(29)49-39/h5-26H,1-4H3
InChIKeyMHJPWOGOGDCVKP-UHFFFAOYSA-N
MW678.93 g/mol
LogP11.08
Rot. Bonds3

About 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine

2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine (PubChem CID 123150286) has the molecular formula C45H34N2OSSi and a molecular weight of 678.93 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine
PubChem CID123150286
Molecular FormulaC45H34N2OSSi
Molecular Weight678.93 g/mol
Exact Mass678.22
IUPAC Name2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2c(-c3cc(-c4ccccn4)cc(-c4ccc5sc6ccccc6c5c4)n3)cccc2[Si]1(C)C
InChIInChI=1S/C45H34N2OSSi/c1-45(2)33-15-7-5-13-30(33)42-34(45)20-22-41-44(42)48-43-31(14-11-18-40(43)50(41,3)4)37-26-28(35-16-9-10-23-46-35)25-36(47-37)27-19-21-39-32(24-27)29-12-6-8-17-38(29)49-39/h5-26H,1-4H3
InChIKeyMHJPWOGOGDCVKP-UHFFFAOYSA-N
XLogP11.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.93
LogP ≤ 511.08
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 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine (CID 123150286) is 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2c(-c3cc(-c4ccccn4)cc(-c4ccc5sc6ccccc6c5c4)n3)cccc2[Si]1(C)C.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine?
The InChIKey is MHJPWOGOGDCVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2OSSi/c1-45(2)33-15-7-5-13-30(33)42-34(45)20-22-41-44(42)48-43-31(14-11-18-40(43)50(41,3)4)37-26-28(35-16-9-10-23-46-35)25-36(47-37)27-19-21-39-32(24-27)29-12-6-8-17-38(29)49-39/h5-26H,1-4H3.
What are the key properties of 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine?
2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine has a molecular weight of 678.93 g/mol, XLogP of 11.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-pyridin-2-yl-6-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)pyridine is sourced from PubChem (CID 123150286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).