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

C61H38N6S — CID 164793158

IUPAC2-[4-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4c(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cccc4C54c5ccccc5-c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C61H38N6S/c1-3-17-40(18-4-1)58-65-59(41-19-5-2-6-20-41)67-60(66-58)42-33-31-39(32-34-42)44-23-15-27-50-56(44)68-57-45(43-37-54(52-29-11-13-35-62-52)64-55(38-43)53-30-12-14-36-63-53)24-16-28-51(57)61(50)48-25-9-7-21-46(48)47-22-8-10-26-49(47)61/h1-38H
InChIKeyNOCXOJMXECQBQT-UHFFFAOYSA-N
MW887.08 g/mol
LogP14.55
Rot. Bonds7

About 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

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 (PubChem CID 164793158) has the molecular formula C61H38N6S and a molecular weight of 887.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164793158
Molecular FormulaC61H38N6S
Molecular Weight887.08 g/mol
Exact Mass886.29
IUPAC Name2-[4-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4c(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cccc4C54c5ccccc5-c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C61H38N6S/c1-3-17-40(18-4-1)58-65-59(41-19-5-2-6-20-41)67-60(66-58)42-33-31-39(32-34-42)44-23-15-27-50-56(44)68-57-45(43-37-54(52-29-11-13-35-62-52)64-55(38-43)53-30-12-14-36-63-53)24-16-28-51(57)61(50)48-25-9-7-21-46(48)47-22-8-10-26-49(47)61/h1-38H
InChIKeyNOCXOJMXECQBQT-UHFFFAOYSA-N
XLogP14.55
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.08
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 146546834
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146632572
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2,6-dipyridin-2-yl-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine
CID 166685118
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
8-[5'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793082
8-[5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793271
4-[9,9-diphenyl-2-(4-phenylphenyl)fluoren-3-yl]-2,6-dipyridin-2-ylpyridine
CID 142453592
2-(4-naphthalen-1-ylphenyl)-4-pyridin-2-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 130261371
2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine
CID 164793120
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4c(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cccc4C54c5ccccc5-c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is NOCXOJMXECQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N6S/c1-3-17-40(18-4-1)58-65-59(41-19-5-2-6-20-41)67-60(66-58)42-33-31-39(32-34-42)44-23-15-27-50-56(44)68-57-45(43-37-54(52-29-11-13-35-62-52)64-55(38-43)53-30-12-14-36-63-53)24-16-28-51(57)61(50)48-25-9-7-21-46(48)47-22-8-10-26-49(47)61/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 887.08 g/mol, XLogP of 14.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164793158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).