11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole

C46H29N3S — CID 164782437

IUPAC11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4c5cc(-c6cccc7ccccc67)ccc5n5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-31(14-4-1)39-29-40(48-45(47-39)34-15-5-2-6-16-34)32-22-24-33(25-23-32)44-38-28-35(37-19-11-17-30-12-7-8-18-36(30)37)26-27-41(38)49-42-20-9-10-21-43(42)50-46(44)49/h1-29H
InChIKeyFAABKVUEFUCTTF-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.59
Rot. Bonds5

About 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole (PubChem CID 164782437) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole
PubChem CID164782437
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4c5cc(-c6cccc7ccccc67)ccc5n5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-31(14-4-1)39-29-40(48-45(47-39)34-15-5-2-6-16-34)32-22-24-33(25-23-32)44-38-28-35(37-19-11-17-30-12-7-8-18-36(30)37)26-27-41(38)49-42-20-9-10-21-43(42)50-46(44)49/h1-29H
InChIKeyFAABKVUEFUCTTF-UHFFFAOYSA-N
XLogP12.59
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782396
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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782376
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782301
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782495
11-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 164782499
4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
N-(4-naphthalen-1-ylphenyl)-11-phenyl-N-(4-phenylphenyl)indolo[2,1-b][1,3]benzothiazol-7-amine
CID 153475734
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-4-phenylindolo[2,1-b][1,3]benzothiazole
CID 164782197
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole (CID 164782437) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole is c1ccc(-c2cc(-c3ccc(-c4c5cc(-c6cccc7ccccc67)ccc5n5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole?
The InChIKey is FAABKVUEFUCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-13-31(14-4-1)39-29-40(48-45(47-39)34-15-5-2-6-16-34)32-22-24-33(25-23-32)44-38-28-35(37-19-11-17-30-12-7-8-18-36(30)37)26-27-41(38)49-42-20-9-10-21-43(42)50-46(44)49/h1-29H.
What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole?
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole has a molecular weight of 655.83 g/mol, XLogP of 12.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-1-ylindolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 164782437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).