2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine

C56H35N5S — CID 164793120

IUPAC2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3Sc3c(-c5cc(-c6cccnc6)nc(-c6cccnc6)c5)cccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C56H35N5S/c1-3-15-36(16-4-1)51-33-52(37-17-5-2-6-18-37)61-55(60-51)44-24-12-28-48-54(44)62-53-41(40-31-49(38-19-13-29-57-34-38)59-50(32-40)39-20-14-30-58-35-39)23-11-27-47(53)56(48)45-25-9-7-21-42(45)43-22-8-10-26-46(43)56/h1-35H
InChIKeyOBQXILPZFJWGPA-UHFFFAOYSA-N
MW810.00 g/mol
LogP13.49
Rot. Bonds6

About 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine

2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine (PubChem CID 164793120) has the molecular formula C56H35N5S and a molecular weight of 810.00 g/mol. Its IUPAC name is 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine
PubChem CID164793120
Molecular FormulaC56H35N5S
Molecular Weight810.00 g/mol
Exact Mass809.26
IUPAC Name2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3Sc3c(-c5cc(-c6cccnc6)nc(-c6cccnc6)c5)cccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C56H35N5S/c1-3-15-36(16-4-1)51-33-52(37-17-5-2-6-18-37)61-55(60-51)44-24-12-28-48-54(44)62-53-41(40-31-49(38-19-13-29-57-34-38)59-50(32-40)39-20-14-30-58-35-39)23-11-27-47(53)56(48)45-25-9-7-21-42(45)43-22-8-10-26-46(43)56/h1-35H
InChIKeyOBQXILPZFJWGPA-UHFFFAOYSA-N
XLogP13.49
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.00
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-2,6-diphenylpyrimidine
CID 146549555
2-[4-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164793158
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
4-(3-phenylphenyl)-2-pyridin-3-yl-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidine
CID 146557528
2,4-dipyridin-3-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261383
2-(9,9-diphenylfluoren-4-yl)-4-[4-(4-phenylphenyl)phenyl]-6-pyridin-3-ylpyrimidine
CID 154995544
4-phenyl-6-pyridin-3-yl-2-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-ylpyrimidine
CID 134253305
2,4-dipyridin-3-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130260858
4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-yl-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261373
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
2-[5'-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]benzonitrile
CID 146362545
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243

Frequently Asked Questions

What is the IUPAC name of 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine (CID 164793120) is 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3Sc3c(-c5cc(-c6cccnc6)nc(-c6cccnc6)c5)cccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine?
The InChIKey is OBQXILPZFJWGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5S/c1-3-15-36(16-4-1)51-33-52(37-17-5-2-6-18-37)61-55(60-51)44-24-12-28-48-54(44)62-53-41(40-31-49(38-19-13-29-57-34-38)59-50(32-40)39-20-14-30-58-35-39)23-11-27-47(53)56(48)45-25-9-7-21-42(45)43-22-8-10-26-46(43)56/h1-35H.
What are the key properties of 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine?
2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine has a molecular weight of 810.00 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 164793120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).