2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine

C45H31N3SSi — CID 166503486

IUPAC2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6sc7ccc8ccccc8c7c56)cc4)n3)cc21
InChIInChI=1S/C45H31N3SSi/c1-50(2)39-18-9-8-15-35(39)36-25-23-32(27-40(36)50)45-47-43(30-12-4-3-5-13-30)46-44(48-45)31-21-19-29(20-22-31)34-16-10-17-37-41(34)42-33-14-7-6-11-28(33)24-26-38(42)49-37/h3-27H,1-2H3
InChIKeyATWVOFJTFAEWSL-UHFFFAOYSA-N
MW673.92 g/mol
LogP10.86
Rot. Bonds4

About 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 166503486) has the molecular formula C45H31N3SSi and a molecular weight of 673.92 g/mol. Its IUPAC name is 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID166503486
Molecular FormulaC45H31N3SSi
Molecular Weight673.92 g/mol
Exact Mass673.20
IUPAC Name2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6sc7ccc8ccccc8c7c56)cc4)n3)cc21
InChIInChI=1S/C45H31N3SSi/c1-50(2)39-18-9-8-15-35(39)36-25-23-32(27-40(36)50)45-47-43(30-12-4-3-5-13-30)46-44(48-45)31-21-19-29(20-22-31)34-16-10-17-37-41(34)42-33-14-7-6-11-28(33)24-26-38(42)49-37/h3-27H,1-2H3
InChIKeyATWVOFJTFAEWSL-UHFFFAOYSA-N
XLogP10.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.92
LogP ≤ 510.86
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

2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 159472836
2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 157199646
2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 158183226
2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 169278832
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-(3-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139304442
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 169278876
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 159324879
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine (CID 166503486) is 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6sc7ccc8ccccc8c7c56)cc4)n3)cc21.
What is the InChIKey of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is ATWVOFJTFAEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3SSi/c1-50(2)39-18-9-8-15-35(39)36-25-23-32(27-40(36)50)45-47-43(30-12-4-3-5-13-30)46-44(48-45)31-21-19-29(20-22-31)34-16-10-17-37-41(34)42-33-14-7-6-11-28(33)24-26-38(42)49-37/h3-27H,1-2H3.
What are the key properties of 2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine?
2-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 673.92 g/mol, XLogP of 10.86, 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-3-yl)-4-(4-naphtho[2,1-b][1]benzothiol-11-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166503486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).