2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole

C35H21NS — CID 174261573

IUPAC2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole
SMILESC1=Cc2c(-c3cccc(-c4cccc(-c5nc6ccc7ccccc7c6s5)c4)c3)ccc3cccc1c23
InChIInChI=1S/C35H21NS/c1-2-13-30-22(6-1)16-19-32-34(30)37-35(36-32)28-12-5-10-26(21-28)25-9-4-11-27(20-25)29-17-14-23-7-3-8-24-15-18-31(29)33(23)24/h1-21H
InChIKeyVPCPQLFICPFUCN-UHFFFAOYSA-N
MW487.63 g/mol
LogP10.09
Rot. Bonds3

About 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole

2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole (PubChem CID 174261573) has the molecular formula C35H21NS and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole
PubChem CID174261573
Molecular FormulaC35H21NS
Molecular Weight487.63 g/mol
Exact Mass487.14
IUPAC Name2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole
SMILESC1=Cc2c(-c3cccc(-c4cccc(-c5nc6ccc7ccccc7c6s5)c4)c3)ccc3cccc1c23
InChIInChI=1S/C35H21NS/c1-2-13-30-22(6-1)16-19-32-34(30)37-35(36-32)28-12-5-10-26(21-28)25-9-4-11-27(20-25)29-17-14-23-7-3-8-24-15-18-31(29)33(23)24/h1-21H
InChIKeyVPCPQLFICPFUCN-UHFFFAOYSA-N
XLogP10.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzothiazole
CID 138633562
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylbenzo[g][1,3]benzothiazole
CID 138636119
6-[3-[1-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-2-(3-phenylphenyl)-1,3-benzothiazole
CID 174334636
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-2-phenylbenzo[g][1,3]benzothiazole;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenylbenzo[g][1,3]benzothiazole;8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzothiazole;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzothiazole
CID 160824152
2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole
CID 174334851
10-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzothiazole;10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzothiazole;2-phenyl-10-(3-triphenylen-2-ylphenyl)naphtho[2,1-g][1,3]benzothiazole
CID 159176849
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
2-[2-(4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]benzo[g][1,3]benzothiazole
CID 163951664
7-dibenzofuran-4-yl-2-phenylbenzo[g][1,3]benzothiazole
CID 138633662
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzothiazole
CID 156556062
2-naphthalen-2-yl-4-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167130165
2-naphthalen-2-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole?
The IUPAC name of 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole (CID 174261573) is 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole is C1=Cc2c(-c3cccc(-c4cccc(-c5nc6ccc7ccccc7c6s5)c4)c3)ccc3cccc1c23.
What is the InChIKey of 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole?
The InChIKey is VPCPQLFICPFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NS/c1-2-13-30-22(6-1)16-19-32-34(30)37-35(36-32)28-12-5-10-26(21-28)25-9-4-11-27(20-25)29-17-14-23-7-3-8-24-15-18-31(29)33(23)24/h1-21H.
What are the key properties of 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole?
2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole has a molecular weight of 487.63 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 174261573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).