11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole

C50H31N3S — CID 164782396

IUPAC11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
SMILESc1cc(-c2ccc(-c3cc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc2)cc(-c2c3ccccc3n3c2sc2ccccc23)c1
InChIInChI=1S/C50H31N3S/c1-3-18-38-33(12-1)14-10-21-40(38)44-31-43(51-49(52-44)41-22-11-15-34-13-2-4-19-39(34)41)35-28-26-32(27-29-35)36-16-9-17-37(30-36)48-42-20-5-6-23-45(42)53-46-24-7-8-25-47(46)54-50(48)53/h1-31H
InChIKeyAJVNRXRDCLQGNA-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.74
Rot. Bonds5

About 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole

11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole (PubChem CID 164782396) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
PubChem CID164782396
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
SMILESc1cc(-c2ccc(-c3cc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc2)cc(-c2c3ccccc3n3c2sc2ccccc23)c1
InChIInChI=1S/C50H31N3S/c1-3-18-38-33(12-1)14-10-21-40(38)44-31-43(51-49(52-44)41-22-11-15-34-13-2-4-19-39(34)41)35-28-26-32(27-29-35)36-16-9-17-37(30-36)48-42-20-5-6-23-45(42)53-46-24-7-8-25-47(46)54-50(48)53/h1-31H
InChIKeyAJVNRXRDCLQGNA-UHFFFAOYSA-N
XLogP13.74
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-[4-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782249
11-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole;11-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole;11-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 165071486
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole
CID 164782437
11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782376
11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782499
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782301
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
N-(4-naphthalen-1-ylphenyl)-11-phenyl-N-(4-phenylphenyl)indolo[2,1-b][1,3]benzothiazol-7-amine
CID 153475734
11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10-phenylindolo[1,2-a]benzimidazole;11-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10-phenylindolo[1,2-a]benzimidazole;11-[3-[3-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-10-phenylindolo[1,2-a]benzimidazole
CID 165020432
11-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-10-phenylindolo[1,2-a]benzimidazole
CID 164782241
10-[3-[3-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-11-phenylindolo[1,2-a]benzimidazole
CID 164782455
2-naphthalen-1-yl-4-(3-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465785

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole (CID 164782396) is 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole is c1cc(-c2ccc(-c3cc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)cc2)cc(-c2c3ccccc3n3c2sc2ccccc23)c1.
What is the InChIKey of 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole?
The InChIKey is AJVNRXRDCLQGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-3-18-38-33(12-1)14-10-21-40(38)44-31-43(51-49(52-44)41-22-11-15-34-13-2-4-19-39(34)41)35-28-26-32(27-29-35)36-16-9-17-37(30-36)48-42-20-5-6-23-45(42)53-46-24-7-8-25-47(46)54-50(48)53/h1-31H.
What are the key properties of 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole?
11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole has a molecular weight of 705.89 g/mol, XLogP of 13.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 164782396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).