9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine

C36H28N2Si — CID 123442715

IUPAC9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)nc21
InChIInChI=1S/C36H28N2Si/c1-39(2)32-22-10-9-21-31(32)33-34(29-19-11-17-27(23-29)25-13-5-3-6-14-25)37-35(38-36(33)39)30-20-12-18-28(24-30)26-15-7-4-8-16-26/h3-24H,1-2H3
InChIKeyVWQUHDSWSXVKIQ-UHFFFAOYSA-N
MW516.72 g/mol
LogP7.95
Rot. Bonds4

About 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine

9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 123442715) has the molecular formula C36H28N2Si and a molecular weight of 516.72 g/mol. Its IUPAC name is 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine
PubChem CID123442715
Molecular FormulaC36H28N2Si
Molecular Weight516.72 g/mol
Exact Mass516.20
IUPAC Name9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)nc21
InChIInChI=1S/C36H28N2Si/c1-39(2)32-22-10-9-21-31(32)33-34(29-19-11-17-27(23-29)25-13-5-3-6-14-25)37-35(38-36(33)39)30-20-12-18-28(24-30)26-15-7-4-8-16-26/h3-24H,1-2H3
InChIKeyVWQUHDSWSXVKIQ-UHFFFAOYSA-N
XLogP7.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.95
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

9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine
CID 140763831
2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine
CID 140763791
9,9-dimethyl-4-(3-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine;9,9-dimethyl-4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine;2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 160774994
2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 140763872
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 140763811
9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
CID 140763843
2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 140747429
9,9-dimethyl-2,4-diphenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 140763756
12-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-17,17-dimethyl-14-phenyl-13,15-diaza-17-silatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140785828
9,9-dimethyl-4-phenyl-2-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine;9,9-dimethyl-4-phenyl-2-[3-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine;9,9-dimethyl-4-phenyl-2-[3-[3-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine;9,9-dimethyl-4-phenyl-2-[3-[3-[3-[3-(4-phenylbenzo[h]quinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine
CID 157241868
2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 154010703
2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 140747446

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?
The IUPAC name of 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine (CID 123442715) is 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine.
What is the SMILES notation for 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?
The canonical SMILES for 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)nc21.
What is the InChIKey of 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?
The InChIKey is VWQUHDSWSXVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2Si/c1-39(2)32-22-10-9-21-31(32)33-34(29-19-11-17-27(23-29)25-13-5-3-6-14-25)37-35(38-36(33)39)30-20-12-18-28(24-30)26-15-7-4-8-16-26/h3-24H,1-2H3.
What are the key properties of 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?
9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 516.72 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2,4-bis(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 123442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).