2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C57H42N2S — CID 166737831

IUPAC2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2Sc2ccc(-c3ccccc3-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C57H42N2S/c1-56(2,3)42-30-31-48-46(35-42)45-25-12-13-26-47(45)57(48)49-27-14-15-28-53(49)60-54-32-29-40(34-50(54)57)44-24-11-10-23-43(44)39-21-16-22-41(33-39)55-58-51(37-17-6-4-7-18-37)36-52(59-55)38-19-8-5-9-20-38/h4-36H,1-3H3
InChIKeySIVMCPGJJVQQSL-UHFFFAOYSA-N
MW787.04 g/mol
LogP14.94
Rot. Bonds5

About 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 166737831) has the molecular formula C57H42N2S and a molecular weight of 787.04 g/mol. Its IUPAC name is 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID166737831
Molecular FormulaC57H42N2S
Molecular Weight787.04 g/mol
Exact Mass786.31
IUPAC Name2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2Sc2ccc(-c3ccccc3-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C57H42N2S/c1-56(2,3)42-30-31-48-46(35-42)45-25-12-13-26-47(45)57(48)49-27-14-15-28-53(49)60-54-32-29-40(34-50(54)57)44-24-11-10-23-43(44)39-21-16-22-41(33-39)55-58-51(37-17-6-4-7-18-37)36-52(59-55)38-19-8-5-9-20-38/h4-36H,1-3H3
InChIKeySIVMCPGJJVQQSL-UHFFFAOYSA-N
XLogP14.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
4-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
CID 146362493
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 166737831) is 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is CC(C)(C)c1ccc2c(c1)-c1ccccc1C21c2ccccc2Sc2ccc(-c3ccccc3-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is SIVMCPGJJVQQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2S/c1-56(2,3)42-30-31-48-46(35-42)45-25-12-13-26-47(45)57(48)49-27-14-15-28-53(49)60-54-32-29-40(34-50(54)57)44-24-11-10-23-43(44)39-21-16-22-41(33-39)55-58-51(37-17-6-4-7-18-37)36-52(59-55)38-19-8-5-9-20-38/h4-36H,1-3H3.
What are the key properties of 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 787.04 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-tert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 166737831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).