4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

C47H34N2Si — CID 155787330

IUPAC4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESC[Si]1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21
InChIInChI=1S/C47H34N2Si/c1-50(40-23-9-4-10-24-40)45-26-12-11-25-41(45)42-28-27-38(31-46(42)50)36-20-13-19-35(29-36)37-21-14-22-39(30-37)44-32-43(33-15-5-2-6-16-33)48-47(49-44)34-17-7-3-8-18-34/h2-32H,1H3
InChIKeyHQYFYTRKPHRYSJ-UHFFFAOYSA-N
MW654.89 g/mol
LogP9.89
Rot. Bonds6

About 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 155787330) has the molecular formula C47H34N2Si and a molecular weight of 654.89 g/mol. Its IUPAC name is 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID155787330
Molecular FormulaC47H34N2Si
Molecular Weight654.89 g/mol
Exact Mass654.25
IUPAC Name4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESC[Si]1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21
InChIInChI=1S/C47H34N2Si/c1-50(40-23-9-4-10-24-40)45-26-12-11-25-41(45)42-28-27-38(31-46(42)50)36-20-13-19-35(29-36)37-21-14-22-39(30-37)44-32-43(33-15-5-2-6-16-33)48-47(49-44)34-17-7-3-8-18-34/h2-32H,1H3
InChIKeyHQYFYTRKPHRYSJ-UHFFFAOYSA-N
XLogP9.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphenyl-6-[3-[3-[4-phenyl-3-(2-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine
CID 121450646
4-[2-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-2,6-diphenylpyridine;4-[4-[3-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 160731038
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-[3-[3-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 155787163
2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 129023209
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608
2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)pyridine
CID 155787405
2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 158183226
4-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163795060

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 155787330) is 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is C[Si]1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21.
What is the InChIKey of 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is HQYFYTRKPHRYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2Si/c1-50(40-23-9-4-10-24-40)45-26-12-11-25-41(45)42-28-27-38(31-46(42)50)36-20-13-19-35(29-36)37-21-14-22-39(30-37)44-32-43(33-15-5-2-6-16-33)48-47(49-44)34-17-7-3-8-18-34/h2-32H,1H3.
What are the key properties of 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 654.89 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(5-methyl-5-phenylbenzo[b][1]benzosilol-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 155787330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).