10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline

C30H21BrSSi — CID 177291230

IUPAC10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline
SMILESBrc1cccc([Si]2(c3ccccc3-c3ccccc3)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C30H21BrSSi/c31-23-13-10-14-24(21-23)33(28-18-7-4-15-25(28)22-11-2-1-3-12-22)29-19-8-5-16-26(29)32-27-17-6-9-20-30(27)33/h1-21H
InChIKeyAYLYYCRFUPTWMB-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.96
Rot. Bonds3

About 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline

10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline (PubChem CID 177291230) has the molecular formula C30H21BrSSi and a molecular weight of 521.56 g/mol. Its IUPAC name is 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline.

Molecular Properties

Compound Name10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline
PubChem CID177291230
Molecular FormulaC30H21BrSSi
Molecular Weight521.56 g/mol
Exact Mass520.03
IUPAC Name10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline
SMILESBrc1cccc([Si]2(c3ccccc3-c3ccccc3)c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C30H21BrSSi/c31-23-13-10-14-24(21-23)33(28-18-7-4-15-25(28)22-11-2-1-3-12-22)29-19-8-5-16-26(29)32-27-17-6-9-20-30(27)33/h1-21H
InChIKeyAYLYYCRFUPTWMB-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-phenyl-10-triphenylen-2-ylbenzo[b][1,4]benzothiasiline
CID 140831625
N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 153221208
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 149430365
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
CID 148832286
3-carbazol-9-yl-6-[2-(10-phenylbenzo[b][1,4]benzothiasilin-10-yl)carbazol-9-yl]-9-(2-phenylphenyl)carbazole
CID 164757340
2-phenyl-4,6-bis[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]-1,3,5-triazine
CID 176643494
2-(10,10-diphenylbenzo[b][1,4]benzothiasilin-4-yl)-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10-diphenylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4,6-diphenylpyrimidine;2-[3-(10,10-diphenylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158274079
9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]
CID 140947667
1-bromo-3-phenylbenzene
CID 16449
4-(3-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532985
N-(10',10'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,5'-silanthrene]-1'-yl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 166012381
4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one
CID 101071715

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline?
The IUPAC name of 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline (CID 177291230) is 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline.
What is the SMILES notation for 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline?
The canonical SMILES for 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline is Brc1cccc([Si]2(c3ccccc3-c3ccccc3)c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline?
The InChIKey is AYLYYCRFUPTWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrSSi/c31-23-13-10-14-24(21-23)33(28-18-7-4-15-25(28)22-11-2-1-3-12-22)29-19-8-5-16-26(29)32-27-17-6-9-20-30(27)33/h1-21H.
What are the key properties of 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline?
10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline has a molecular weight of 521.56 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline is sourced from PubChem (CID 177291230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).