2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine

C58H35N3OS — CID 166737978

IUPAC2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C58H35N3OS/c1-2-16-37(17-3-1)55-59-56(38-34-32-36(33-35-38)39-23-14-24-44-43-21-8-12-30-51(43)62-53(39)44)61-57(60-55)46-22-5-4-18-40(46)45-25-15-29-50-54(45)63-52-31-13-11-28-49(52)58(50)47-26-9-6-19-41(47)42-20-7-10-27-48(42)58/h1-35H
InChIKeyZYHAYCZVZMKUHJ-UHFFFAOYSA-N
MW822.00 g/mol
LogP14.93
Rot. Bonds5

About 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine (PubChem CID 166737978) has the molecular formula C58H35N3OS and a molecular weight of 822.00 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
PubChem CID166737978
Molecular FormulaC58H35N3OS
Molecular Weight822.00 g/mol
Exact Mass821.25
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C58H35N3OS/c1-2-16-37(17-3-1)55-59-56(38-34-32-36(33-35-38)39-23-14-24-44-43-21-8-12-30-51(43)62-53(39)44)61-57(60-55)46-22-5-4-18-40(46)45-25-15-29-50-54(45)63-52-31-13-11-28-49(52)58(50)47-26-9-6-19-41(47)42-20-7-10-27-48(42)58/h1-35H
InChIKeyZYHAYCZVZMKUHJ-UHFFFAOYSA-N
XLogP14.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.00
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178385
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738136
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
CID 166737827
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 142469829
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-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzofuran-11,9'-thioxanthene]-4-yl-1,3,5-triazine
CID 167340470
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146494897
2-dibenzofuran-4-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460729
16-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
CID 164737458

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine (CID 166737978) is 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
The InChIKey is ZYHAYCZVZMKUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS/c1-2-16-37(17-3-1)55-59-56(38-34-32-36(33-35-38)39-23-14-24-44-43-21-8-12-30-51(43)62-53(39)44)61-57(60-55)46-22-5-4-18-40(46)45-25-15-29-50-54(45)63-52-31-13-11-28-49(52)58(50)47-26-9-6-19-41(47)42-20-7-10-27-48(42)58/h1-35H.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine has a molecular weight of 822.00 g/mol, XLogP of 14.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166737978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).