2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine

C58H44N4S — CID 167364239

IUPAC2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1cnc(-c2ccccc2)cc1C1CCCCC1c1cccc2c1Sc1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C58H44N4S/c1-37-36-59-52(38-18-5-2-6-19-38)35-47(37)43-25-12-11-24-42(43)46-27-17-30-50-54(46)63-53-31-16-15-29-49(53)58(50)48-28-14-13-26-44(48)45-33-32-41(34-51(45)58)57-61-55(39-20-7-3-8-21-39)60-56(62-57)40-22-9-4-10-23-40/h2-10,13-23,26-36,42-43H,11-12,24-25H2,1H3
InChIKeyRTPWJEWCOREHEF-UHFFFAOYSA-N
MW829.09 g/mol
LogP14.51
Rot. Bonds6

About 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167364239) has the molecular formula C58H44N4S and a molecular weight of 829.09 g/mol. Its IUPAC name is 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID167364239
Molecular FormulaC58H44N4S
Molecular Weight829.09 g/mol
Exact Mass828.33
IUPAC Name2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1cnc(-c2ccccc2)cc1C1CCCCC1c1cccc2c1Sc1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C58H44N4S/c1-37-36-59-52(38-18-5-2-6-19-38)35-47(37)43-25-12-11-24-42(43)46-27-17-30-50-54(46)63-53-31-16-15-29-49(53)58(50)48-28-14-13-26-44(48)45-33-32-41(34-51(45)58)57-61-55(39-20-7-3-8-21-39)60-56(62-57)40-22-9-4-10-23-40/h2-10,13-23,26-36,42-43H,11-12,24-25H2,1H3
InChIKeyRTPWJEWCOREHEF-UHFFFAOYSA-N
XLogP14.51
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.09
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 156513080
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737804
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 159943034
2,4-bis(3-pyridin-3-ylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl-1,3,5-triazine
CID 134571497

Frequently Asked Questions

What is the IUPAC name of 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 167364239) is 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine is Cc1cnc(-c2ccccc2)cc1C1CCCCC1c1cccc2c1Sc1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RTPWJEWCOREHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4S/c1-37-36-59-52(38-18-5-2-6-19-38)35-47(37)43-25-12-11-24-42(43)46-27-17-30-50-54(46)63-53-31-16-15-29-49(53)58(50)48-28-14-13-26-44(48)45-33-32-41(34-51(45)58)57-61-55(39-20-7-3-8-21-39)60-56(62-57)40-22-9-4-10-23-40/h2-10,13-23,26-36,42-43H,11-12,24-25H2,1H3.
What are the key properties of 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 829.09 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4'-[2-(5-methyl-2-phenyl-4-pyridinyl)cyclohexyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167364239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).