4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine

C42H32N2Si — CID 140763856

IUPAC4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21
InChIInChI=1S/C42H32N2Si/c1-45(2)38-21-13-12-20-37(38)40-41(45)39(43-42(44-40)33-24-22-32(23-25-33)29-14-6-3-7-15-29)36-27-34(30-16-8-4-9-17-30)26-35(28-36)31-18-10-5-11-19-31/h3-28H,1-2H3
InChIKeyXCFGIALBVIRCGS-UHFFFAOYSA-N
MW592.82 g/mol
LogP9.61
Rot. Bonds5

About 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine

4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140763856) has the molecular formula C42H32N2Si and a molecular weight of 592.82 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
PubChem CID140763856
Molecular FormulaC42H32N2Si
Molecular Weight592.82 g/mol
Exact Mass592.23
IUPAC Name4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21
InChIInChI=1S/C42H32N2Si/c1-45(2)38-21-13-12-20-37(38)40-41(45)39(43-42(44-40)33-24-22-32(23-25-33)29-14-6-3-7-15-29)36-27-34(30-16-8-4-9-17-30)26-35(28-36)31-18-10-5-11-19-31/h3-28H,1-2H3
InChIKeyXCFGIALBVIRCGS-UHFFFAOYSA-N
XLogP9.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 59.61
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

4-[3-(3,5-diphenylphenyl)phenyl]-5,5-dimethyl-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140763959
2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 140747498
5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140763874
4-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 140747435
4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 140747377
7-[3-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-5,5-dimethyl-4-phenyl-2-(2-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
CID 123615230
7-[3-[3-[5,5-dimethyl-4-(2-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-5,5-dimethyl-2-(2-phenylphenyl)-4-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
CID 123486171
8-[6-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]naphthalen-2-yl]-5,5-dimethyl-2-naphthalen-2-yl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 123848782
[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane
CID 140763865
5,5-dimethyl-4-phenyl-2-[3-[3-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140747379
2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155787052
2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 154010464

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine (CID 140763856) is 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c21.
What is the InChIKey of 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?
The InChIKey is XCFGIALBVIRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2Si/c1-45(2)38-21-13-12-20-37(38)40-41(45)39(43-42(44-40)33-24-22-32(23-25-33)29-14-6-3-7-15-29)36-27-34(30-16-8-4-9-17-30)26-35(28-36)31-18-10-5-11-19-31/h3-28H,1-2H3.
What are the key properties of 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?
4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 592.82 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylphenyl)-5,5-dimethyl-2-(4-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140763856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).