2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine

C61H53N3SSi — CID 168834359

IUPAC2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine
SMILESCc1cc(C)cc(-c2nc(-c3cc(C)c(-c4cccc5c4-c4cc6c(cc4C54C5CC7CC(C5)CC4C7)sc4ccccc46)cc3C)nc(-c3cccc4c3[Si](C)(C)c3ccccc3-4)n2)c1
InChIInChI=1S/C61H53N3SSi/c1-33-21-34(2)23-39(22-33)58-62-59(46-17-11-16-45-43-14-8-10-20-55(43)66(5,6)57(45)46)64-60(63-58)48-25-35(3)47(24-36(48)4)44-15-12-18-51-56(44)50-31-49-42-13-7-9-19-53(42)65-54(49)32-52(50)61(51)40-27-37-26-38(29-40)30-41(61)28-37/h7-25,31-32,37-38,40-41H,26-30H2,1-6H3
InChIKeyRFCWWQXAOKKAEQ-UHFFFAOYSA-N
MW888.27 g/mol
LogP14.67
Rot. Bonds4

About 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine

2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine (PubChem CID 168834359) has the molecular formula C61H53N3SSi and a molecular weight of 888.27 g/mol. Its IUPAC name is 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine
PubChem CID168834359
Molecular FormulaC61H53N3SSi
Molecular Weight888.27 g/mol
Exact Mass887.37
IUPAC Name2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine
SMILESCc1cc(C)cc(-c2nc(-c3cc(C)c(-c4cccc5c4-c4cc6c(cc4C54C5CC7CC(C5)CC4C7)sc4ccccc46)cc3C)nc(-c3cccc4c3[Si](C)(C)c3ccccc3-4)n2)c1
InChIInChI=1S/C61H53N3SSi/c1-33-21-34(2)23-39(22-33)58-62-59(46-17-11-16-45-43-14-8-10-20-55(43)66(5,6)57(45)46)64-60(63-58)48-25-35(3)47(24-36(48)4)44-15-12-18-51-56(44)50-31-49-42-13-7-9-19-53(42)65-54(49)32-52(50)61(51)40-27-37-26-38(29-40)30-41(61)28-37/h7-25,31-32,37-38,40-41H,26-30H2,1-6H3
InChIKeyRFCWWQXAOKKAEQ-UHFFFAOYSA-N
XLogP14.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.27
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803666
2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline
CID 168803674
2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 164819071
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
CID 167008835
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
CID 168803726
2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
CID 168803784
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline
CID 168803632
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
4-[4-[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]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
CID 168834664

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine (CID 168834359) is 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine is Cc1cc(C)cc(-c2nc(-c3cc(C)c(-c4cccc5c4-c4cc6c(cc4C54C5CC7CC(C5)CC4C7)sc4ccccc46)cc3C)nc(-c3cccc4c3[Si](C)(C)c3ccccc3-4)n2)c1.
What is the InChIKey of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine?
The InChIKey is RFCWWQXAOKKAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53N3SSi/c1-33-21-34(2)23-39(22-33)58-62-59(46-17-11-16-45-43-14-8-10-20-55(43)66(5,6)57(45)46)64-60(63-58)48-25-35(3)47(24-36(48)4)44-15-12-18-51-56(44)50-31-49-42-13-7-9-19-53(42)65-54(49)32-52(50)61(51)40-27-37-26-38(29-40)30-41(61)28-37/h7-25,31-32,37-38,40-41H,26-30H2,1-6H3.
What are the key properties of 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine?
2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine has a molecular weight of 888.27 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-4-(3,5-dimethylphenyl)-6-(2,5-dimethyl-4-spiro[adamantane-2,7'-fluoreno[2,3-b][1]benzothiole]-11'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168834359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).