4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine

C56H40N2Si — CID 155787427

IUPAC4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2cccc(-c3c4ccccc4c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)c21
InChIInChI=1S/C56H40N2Si/c1-59(2)52-27-14-13-20-43(52)48-25-15-26-49(55(48)59)53-44-21-9-11-23-46(44)54(47-24-12-10-22-45(47)53)51-36-50(41-32-28-39(29-33-41)37-16-5-3-6-17-37)57-56(58-51)42-34-30-40(31-35-42)38-18-7-4-8-19-38/h3-36H,1-2H3
InChIKeyRHWLNMHCIMBQCR-UHFFFAOYSA-N
MW769.04 g/mol
LogP13.59
Rot. Bonds6

About 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine

4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine (PubChem CID 155787427) has the molecular formula C56H40N2Si and a molecular weight of 769.04 g/mol. Its IUPAC name is 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine
PubChem CID155787427
Molecular FormulaC56H40N2Si
Molecular Weight769.04 g/mol
Exact Mass768.30
IUPAC Name4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2cccc(-c3c4ccccc4c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)c21
InChIInChI=1S/C56H40N2Si/c1-59(2)52-27-14-13-20-43(52)48-25-15-26-49(55(48)59)53-44-21-9-11-23-46(44)54(47-24-12-10-22-45(47)53)51-36-50(41-32-28-39(29-33-41)37-16-5-3-6-17-37)57-56(58-51)42-34-30-40(31-35-42)38-18-7-4-8-19-38/h3-36H,1-2H3
InChIKeyRHWLNMHCIMBQCR-UHFFFAOYSA-N
XLogP13.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 155787263
2-[10-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)anthracen-9-yl]-4-phenyl-6-(4-phenylphenyl)pyridine
CID 155787392
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-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
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-[10-(5-methyl-5-phenylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 148649418
2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;2-[2-[4-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)phenyl]phenyl]-4,6-diphenylpyridine
CID 157286611
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909
2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine
CID 156661404
2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine
CID 156661346
4-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine
CID 140747435
2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155787156

Frequently Asked Questions

What is the IUPAC name of 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine (CID 155787427) is 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine is C[Si]1(C)c2ccccc2-c2cccc(-c3c4ccccc4c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)c21.
What is the InChIKey of 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine?
The InChIKey is RHWLNMHCIMBQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2Si/c1-59(2)52-27-14-13-20-43(52)48-25-15-26-49(55(48)59)53-44-21-9-11-23-46(44)54(47-24-12-10-22-45(47)53)51-36-50(41-32-28-39(29-33-41)37-16-5-3-6-17-37)57-56(58-51)42-34-30-40(31-35-42)38-18-7-4-8-19-38/h3-36H,1-2H3.
What are the key properties of 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine?
4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine has a molecular weight of 769.04 g/mol, XLogP of 13.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 155787427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).