2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine

C49H39N3Si2 — CID 156661346

IUPAC2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4-c4ccccc4)[Si](C)(C)c4ccccc4-5)n3)c(-c3ccccc3)c21
InChIInChI=1S/C49H39N3Si2/c1-53(2)41-26-16-14-24-35(41)37-28-30-39(43(45(37)53)32-18-8-5-9-19-32)48-50-47(34-22-12-7-13-23-34)51-49(52-48)40-31-29-38-36-25-15-17-27-42(36)54(3,4)46(38)44(40)33-20-10-6-11-21-33/h5-31H,1-4H3
InChIKeyQFRDMKXLEPLUNX-UHFFFAOYSA-N
MW726.04 g/mol
LogP9.81
Rot. Bonds5

About 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine

2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine (PubChem CID 156661346) has the molecular formula C49H39N3Si2 and a molecular weight of 726.04 g/mol. Its IUPAC name is 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine
PubChem CID156661346
Molecular FormulaC49H39N3Si2
Molecular Weight726.04 g/mol
Exact Mass725.27
IUPAC Name2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4-c4ccccc4)[Si](C)(C)c4ccccc4-5)n3)c(-c3ccccc3)c21
InChIInChI=1S/C49H39N3Si2/c1-53(2)41-26-16-14-24-35(41)37-28-30-39(43(45(37)53)32-18-8-5-9-19-32)48-50-47(34-22-12-7-13-23-34)51-49(52-48)40-31-29-38-36-25-15-17-27-42(36)54(3,4)46(38)44(40)33-20-10-6-11-21-33/h5-31H,1-4H3
InChIKeyQFRDMKXLEPLUNX-UHFFFAOYSA-N
XLogP9.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.04
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine
CID 156661404
2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine
CID 156661442
2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-4-yl)-4-(5,5-dimethyl-9-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine
CID 156661375
2-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 155787263
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-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-2-yl)-4-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-2-yl)-6-phenyl-1,3,5-triazine
CID 156661421
2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155787156
2-(11,11-dimethylnaphtho[1,2-b][1]benzosilol-7-yl)-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 159195324
9,9-dimethyl-2,4-diphenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 140763756
2-(11,11-dimethylnaphtho[1,2-b][1]benzosilol-7-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 162047420
4-[10-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)anthracen-9-yl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 155787427
2-(2,3-diphenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171052479

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine (CID 156661346) is 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4-c4ccccc4)[Si](C)(C)c4ccccc4-5)n3)c(-c3ccccc3)c21.
What is the InChIKey of 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is QFRDMKXLEPLUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3Si2/c1-53(2)41-26-16-14-24-35(41)37-28-30-39(43(45(37)53)32-18-8-5-9-19-32)48-50-47(34-22-12-7-13-23-34)51-49(52-48)40-31-29-38-36-25-15-17-27-42(36)54(3,4)46(38)44(40)33-20-10-6-11-21-33/h5-31H,1-4H3.
What are the key properties of 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine?
2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 726.04 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 156661346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).