2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine

C39H28N4O2Si — CID 159328540

IUPAC2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine
SMILESC[Si]1(c2ncccn2)c2cc(Oc3cccc(-c4ccccn4)c3)ccc2-c2ccc(Oc3cccc(-c4ccccn4)c3)cc21
InChIInChI=1S/C39H28N4O2Si/c1-46(39-42-21-8-22-43-39)37-25-31(44-29-11-6-9-27(23-29)35-13-2-4-19-40-35)15-17-33(37)34-18-16-32(26-38(34)46)45-30-12-7-10-28(24-30)36-14-3-5-20-41-36/h2-26H,1H3
InChIKeyNHDWGXFCLGJPLY-UHFFFAOYSA-N
MW612.77 g/mol
LogP7.27
Rot. Bonds7

About 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine

2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine (PubChem CID 159328540) has the molecular formula C39H28N4O2Si and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine.

Molecular Properties

Compound Name2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine
PubChem CID159328540
Molecular FormulaC39H28N4O2Si
Molecular Weight612.77 g/mol
Exact Mass612.20
IUPAC Name2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine
SMILESC[Si]1(c2ncccn2)c2cc(Oc3cccc(-c4ccccn4)c3)ccc2-c2ccc(Oc3cccc(-c4ccccn4)c3)cc21
InChIInChI=1S/C39H28N4O2Si/c1-46(39-42-21-8-22-43-39)37-25-31(44-29-11-6-9-27(23-29)35-13-2-4-19-40-35)15-17-33(37)34-18-16-32(26-38(34)46)45-30-12-7-10-28(24-30)36-14-3-5-20-41-36/h2-26H,1H3
InChIKeyNHDWGXFCLGJPLY-UHFFFAOYSA-N
XLogP7.27
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyridin-3-yloxyphenyl)pyridine
CID 123250920
2-[3-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562263
2-[3-(3-pyridin-2-yloxyphenoxy)phenyl]pyridine
CID 67464516
2-[3-(2-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562312
(3-pyridin-2-ylphenyl) hypoiodite
CID 143814721
2-[3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]pyridine
CID 153423347
2-(3-propan-2-yloxyphenyl)pyridine
CID 70320352
2-phenyl-6-(3-pyridin-2-ylphenoxy)pyridine
CID 58871043
4-(2-chlorophenyl)-5-methyl-2-[3-(3-pyridin-2-ylphenoxy)phenyl]pyridine
CID 162771209
2-[3-[3-(1-tetraphenylen-2-ylimidazol-2-yl)phenoxy]phenyl]pyridine
CID 164939634
2-[2-[2-[3-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylphenoxy]phenyl]phenyl]phenyl]pyridine
CID 139363753
2-[3-[3-(1-pyridin-2-ylcyclopentyl)phenoxy]phenyl]pyridine
CID 140716800

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine?
The IUPAC name of 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine (CID 159328540) is 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine.
What is the SMILES notation for 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine?
The canonical SMILES for 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine is C[Si]1(c2ncccn2)c2cc(Oc3cccc(-c4ccccn4)c3)ccc2-c2ccc(Oc3cccc(-c4ccccn4)c3)cc21.
What is the InChIKey of 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine?
The InChIKey is NHDWGXFCLGJPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O2Si/c1-46(39-42-21-8-22-43-39)37-25-31(44-29-11-6-9-27(23-29)35-13-2-4-19-40-35)15-17-33(37)34-18-16-32(26-38(34)46)45-30-12-7-10-28(24-30)36-14-3-5-20-41-36/h2-26H,1H3.
What are the key properties of 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine?
2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine has a molecular weight of 612.77 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3,7-bis(3-pyridin-2-ylphenoxy)benzo[b][1]benzosilol-5-yl]pyrimidine is sourced from PubChem (CID 159328540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).