11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole

C48H30N4S — CID 164782499

About 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole

11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole (PubChem CID 164782499) has the molecular formula C48H30N4S and a molecular weight of 694.86 g/mol. Its IUPAC name is 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole.

Molecular Properties

• Compound Name: 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
• PubChem CID: 164782499
• Molecular Formula: C48H30N4S
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.22
• IUPAC Name: 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
• SMILES: c1ccc(-c2nc(-c3cccc(-c4c5ccccc5n5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C48H30N4S/c1-2-14-31(15-3-1)47-49-39(30-40(50-47)33-17-13-19-35(29-33)51-41-23-7-4-20-36(41)37-21-5-8-24-42(37)51)32-16-12-18-34(28-32)46-38-22-6-9-25-43(38)52-44-26-10-11-27-45(44)53-48(46)52/h1-30H
• InChIKey: YYTPXRGCAJGAGZ-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole?

The IUPAC name of 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole (CID 164782499) is 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole.

What is the SMILES notation for 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole?

The canonical SMILES for 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole is c1ccc(-c2nc(-c3cccc(-c4c5ccccc5n5c4sc4ccccc45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.

What is the InChIKey of 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole?

The InChIKey is YYTPXRGCAJGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4S/c1-2-14-31(15-3-1)47-49-39(30-40(50-47)33-17-13-19-35(29-33)51-41-23-7-4-20-36(41)37-21-5-8-24-42(37)51)32-16-12-18-34(28-32)46-38-22-6-9-25-43(38)52-44-26-10-11-27-45(44)53-48(46)52/h1-30H.

What are the key properties of 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole?

11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole has a molecular weight of 694.86 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 164782499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).