2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole

C43H27NS — CID 169291468

IUPAC2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc(-c2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C43H27NS/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)40-27-33(23-24-39(37)40)29-21-19-28(20-22-29)30-9-7-10-31(25-30)32-11-8-12-34(26-32)43-44-41-17-5-6-18-42(41)45-43/h1-27H
InChIKeyXMNSFZKFYHLFRW-UHFFFAOYSA-N
MW589.76 g/mol
LogP12.42
Rot. Bonds4

About 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole

2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 169291468) has the molecular formula C43H27NS and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
PubChem CID169291468
Molecular FormulaC43H27NS
Molecular Weight589.76 g/mol
Exact Mass589.19
IUPAC Name2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc(-c2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C43H27NS/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)40-27-33(23-24-39(37)40)29-21-19-28(20-22-29)30-9-7-10-31(25-30)32-11-8-12-34(26-32)43-44-41-17-5-6-18-42(41)45-43/h1-27H
InChIKeyXMNSFZKFYHLFRW-UHFFFAOYSA-N
XLogP12.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole
CID 147631874
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzothiazole;2-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1,3-benzothiazole
CID 161196244
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[3-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 163934353
2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
CID 171056370
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole (CID 169291468) is 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole is c1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc(-c2cccc(-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is XMNSFZKFYHLFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NS/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)40-27-33(23-24-39(37)40)29-21-19-28(20-22-29)30-9-7-10-31(25-30)32-11-8-12-34(26-32)43-44-41-17-5-6-18-42(41)45-43/h1-27H.
What are the key properties of 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole?
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 589.76 g/mol, XLogP of 12.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 169291468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).