2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole

C33H20BrNS — CID 142722326

IUPAC2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
SMILESBrc1ccc2c(-c3ccccc3)c3cc(-c4nc5ccccc5s4)ccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C33H20BrNS/c34-24-16-18-26-28(20-24)32(22-11-5-2-6-12-22)25-17-15-23(33-35-29-13-7-8-14-30(29)36-33)19-27(25)31(26)21-9-3-1-4-10-21/h1-20H
InChIKeyZBCPGTUQWAGNBG-UHFFFAOYSA-N
MW542.50 g/mol
LogP10.37
Rot. Bonds3

About 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole

2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole (PubChem CID 142722326) has the molecular formula C33H20BrNS and a molecular weight of 542.50 g/mol. Its IUPAC name is 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
PubChem CID142722326
Molecular FormulaC33H20BrNS
Molecular Weight542.50 g/mol
Exact Mass541.05
IUPAC Name2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
SMILESBrc1ccc2c(-c3ccccc3)c3cc(-c4nc5ccccc5s4)ccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C33H20BrNS/c34-24-16-18-26-28(20-24)32(22-11-5-2-6-12-22)25-17-15-23(33-35-29-13-7-8-14-30(29)36-33)19-27(25)31(26)21-9-3-1-4-10-21/h1-20H
InChIKeyZBCPGTUQWAGNBG-UHFFFAOYSA-N
XLogP10.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
CID 88901404
2-bromo-9,10-diphenylanthracene
CID 22247163
[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane
CID 145482244
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole (CID 142722326) is 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole is Brc1ccc2c(-c3ccccc3)c3cc(-c4nc5ccccc5s4)ccc3c(-c3ccccc3)c2c1.
What is the InChIKey of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole?
The InChIKey is ZBCPGTUQWAGNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrNS/c34-24-16-18-26-28(20-24)32(22-11-5-2-6-12-22)25-17-15-23(33-35-29-13-7-8-14-30(29)36-33)19-27(25)31(26)21-9-3-1-4-10-21/h1-20H.
What are the key properties of 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole?
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole has a molecular weight of 542.50 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 142722326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).