4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine

C47H28N2S — CID 154619119

IUPAC4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)ncn2)c(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c2sc2ccccc32)c1
InChIInChI=1S/C47H28N2S/c1-2-12-30-25-32(22-21-29(30)11-1)42-27-43(49-28-48-42)36-15-4-3-13-33(36)31-23-24-35-34-14-5-8-18-39(34)47(41(35)26-31)40-19-9-6-16-37(40)45-38-17-7-10-20-44(38)50-46(45)47/h1-28H
InChIKeyJPMWRTUEGZPVTG-UHFFFAOYSA-N
MW652.82 g/mol
LogP12.19
Rot. Bonds3

About 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine

4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine (PubChem CID 154619119) has the molecular formula C47H28N2S and a molecular weight of 652.82 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine
PubChem CID154619119
Molecular FormulaC47H28N2S
Molecular Weight652.82 g/mol
Exact Mass652.20
IUPAC Name4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)ncn2)c(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c2sc2ccccc32)c1
InChIInChI=1S/C47H28N2S/c1-2-12-30-25-32(22-21-29(30)11-1)42-27-43(49-28-48-42)36-15-4-3-13-33(36)31-23-24-35-34-14-5-8-18-39(34)47(41(35)26-31)40-19-9-6-16-37(40)45-38-17-7-10-20-44(38)50-46(45)47/h1-28H
InChIKeyJPMWRTUEGZPVTG-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

4-naphthalen-2-yl-6-phenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529496
2-naphthalen-2-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 158467372
2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
CID 134529459
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529484
spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 134529610
2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylpyridine
CID 134529541
7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]
CID 122631539
2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529809
2,6-diphenyl-4-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyridine;methane;4-naphthalen-1-yl-6-phenyl-2-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine;4-naphthalen-1-yl-6-phenyl-2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-ylpyrimidine;2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-yl-1,3,5-triazine
CID 158945600
2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
2-dibenzothiophen-4-yl-4-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587632

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine?
The IUPAC name of 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine (CID 154619119) is 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4ccccc4c3)ncn2)c(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c2sc2ccccc32)c1.
What is the InChIKey of 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine?
The InChIKey is JPMWRTUEGZPVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2S/c1-2-12-30-25-32(22-21-29(30)11-1)42-27-43(49-28-48-42)36-15-4-3-13-33(36)31-23-24-35-34-14-5-8-18-39(34)47(41(35)26-31)40-19-9-6-16-37(40)45-38-17-7-10-20-44(38)50-46(45)47/h1-28H.
What are the key properties of 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine?
4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine 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 4-naphthalen-2-yl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylphenyl)pyrimidine is sourced from PubChem (CID 154619119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).