2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine

C47H28N2S — CID 134529343

IUPAC2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4sc5ccccc5c43)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C47H28N2S/c1-2-14-30(15-3-1)41-28-42(49-46(48-41)35-21-12-16-29-13-4-5-17-32(29)35)31-25-26-34-33-18-6-9-22-38(33)47(40(34)27-31)39-23-10-7-19-36(39)45-44(47)37-20-8-11-24-43(37)50-45/h1-28H
InChIKeyIODKDSKAXXYXBK-UHFFFAOYSA-N
MW652.82 g/mol
LogP12.19
Rot. Bonds3

About 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine

2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine (PubChem CID 134529343) has the molecular formula C47H28N2S and a molecular weight of 652.82 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine
PubChem CID134529343
Molecular FormulaC47H28N2S
Molecular Weight652.82 g/mol
Exact Mass652.20
IUPAC Name2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4sc5ccccc5c43)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C47H28N2S/c1-2-14-30(15-3-1)41-28-42(49-46(48-41)35-21-12-16-29-13-4-5-17-32(29)35)31-25-26-34-33-18-6-9-22-38(33)47(40(34)27-31)39-23-10-7-19-36(39)45-44(47)37-20-8-11-24-43(37)50-45/h1-28H
InChIKeyIODKDSKAXXYXBK-UHFFFAOYSA-N
XLogP12.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-[4-[6-naphthalen-1-yl-4-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2'-ylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-yl-1,3,5-triazine
CID 134533556
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyrimidine
CID 134529406
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
2-naphthalen-1-yl-6-phenyl-4-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyridine;2-naphthalen-1-yl-6-phenyl-4-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2'-ylphenyl)pyridine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-yl-1,3,5-triazine
CID 159998892
2,4-dipyridin-4-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2'-yl-1,3,5-triazine
CID 134529390
4-phenyl-2-(4-phenylphenyl)-6-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3'-ylphenyl)pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-ylphenyl)pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-ylpyrimidine
CID 161452910
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)-1,3,5-triazine
CID 134529357
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine
CID 134529412
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
2-naphthalen-2-yl-6-phenyl-4-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3-ylphenyl)pyridine;2-naphthalen-2-yl-6-phenyl-4-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2'-ylphenyl)pyridine;2-naphthalen-2-yl-4-phenyl-6-(2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4-ylphenyl)pyrimidine
CID 162009362
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
4,6-diphenyl-2-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzofuran]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzofuran]-1'-ylpyrimidine;4,6-diphenyl-2-(2-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylphenyl)pyrimidine
CID 159201364

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine?
The IUPAC name of 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine (CID 134529343) is 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine.
What is the SMILES notation for 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine?
The canonical SMILES for 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4sc5ccccc5c43)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine?
The InChIKey is IODKDSKAXXYXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S/c1-2-14-30(15-3-1)41-28-42(49-46(48-41)35-21-12-16-29-13-4-5-17-32(29)35)31-25-26-34-33-18-6-9-22-38(33)47(40(34)27-31)39-23-10-7-19-36(39)45-44(47)37-20-8-11-24-43(37)50-45/h1-28H.
What are the key properties of 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine?
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine has a molecular weight of 652.82 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine is sourced from PubChem (CID 134529343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).