4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile

C46H40N4Si — CID 164818654

IUPAC4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccc(C#N)cc6)C6CC7CC(C6)CC5C7)cc4)n3)cc21
InChIInChI=1S/C46H40N4Si/c1-51(2)41-11-7-6-10-39(41)40-21-16-34(27-42(40)51)45-49-43(32-8-4-3-5-9-32)48-44(50-45)33-14-19-36(20-15-33)46(35-17-12-29(28-47)13-18-35)37-23-30-22-31(25-37)26-38(46)24-30/h3-21,27,30-31,37-38H,22-26H2,1-2H3
InChIKeyLFHAAVMWGRFPIL-UHFFFAOYSA-N
MW676.94 g/mol
LogP9.29
Rot. Bonds5

About 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile

4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile (PubChem CID 164818654) has the molecular formula C46H40N4Si and a molecular weight of 676.94 g/mol. Its IUPAC name is 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile
PubChem CID164818654
Molecular FormulaC46H40N4Si
Molecular Weight676.94 g/mol
Exact Mass676.30
IUPAC Name4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccc(C#N)cc6)C6CC7CC(C6)CC5C7)cc4)n3)cc21
InChIInChI=1S/C46H40N4Si/c1-51(2)41-11-7-6-10-39(41)40-21-16-34(27-42(40)51)45-49-43(32-8-4-3-5-9-32)48-44(50-45)33-14-19-36(20-15-33)46(35-17-12-29(28-47)13-18-35)37-23-30-22-31(25-37)26-38(46)24-30/h3-21,27,30-31,37-38H,22-26H2,1-2H3
InChIKeyLFHAAVMWGRFPIL-UHFFFAOYSA-N
XLogP9.29
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624
2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile
CID 164818613
4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
CID 164818866
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
4-[4-[2-[4-[4,6-bis(4-cyanophenyl)-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]phenyl]quinoline-6-carbonitrile
CID 164938856
7'-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798677
4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile
CID 156576640
8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798674
2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-8-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155787127
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
2-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-17-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 168834600

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile?
The IUPAC name of 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile (CID 164818654) is 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5(c6ccc(C#N)cc6)C6CC7CC(C6)CC5C7)cc4)n3)cc21.
What is the InChIKey of 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile?
The InChIKey is LFHAAVMWGRFPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4Si/c1-51(2)41-11-7-6-10-39(41)40-21-16-34(27-42(40)51)45-49-43(32-8-4-3-5-9-32)48-44(50-45)33-14-19-36(20-15-33)46(35-17-12-29(28-47)13-18-35)37-23-30-22-31(25-37)26-38(46)24-30/h3-21,27,30-31,37-38H,22-26H2,1-2H3.
What are the key properties of 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile?
4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile has a molecular weight of 676.94 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile is sourced from PubChem (CID 164818654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).