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

C56H35N3S — CID 166737804

IUPAC2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C56H35N3S/c1-3-18-36(19-4-1)38-34-35-46(40-23-8-7-22-39(38)40)55-58-53(37-20-5-2-6-21-37)57-54(59-55)45-27-10-9-24-41(45)44-28-17-32-50-52(44)60-51-33-16-15-31-49(51)56(50)47-29-13-11-25-42(47)43-26-12-14-30-48(43)56/h1-35H
InChIKeyATODVOLNVRTTIH-UHFFFAOYSA-N
MW781.98 g/mol
LogP14.19
Rot. Bonds5

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

2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine (PubChem CID 166737804) has the molecular formula C56H35N3S and a molecular weight of 781.98 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
PubChem CID166737804
Molecular FormulaC56H35N3S
Molecular Weight781.98 g/mol
Exact Mass781.26
IUPAC Name2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C56H35N3S/c1-3-18-36(19-4-1)38-34-35-46(40-23-8-7-22-39(38)40)55-58-53(37-20-5-2-6-21-37)57-54(59-55)45-27-10-9-24-41(45)44-28-17-32-50-52(44)60-51-33-16-15-31-49(51)56(50)47-29-13-11-25-42(47)43-26-12-14-30-48(43)56/h1-35H
InChIKeyATODVOLNVRTTIH-UHFFFAOYSA-N
XLogP14.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
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-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 166737978
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146326926
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-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 156513080
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile
CID 139476887
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178385

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine (CID 166737804) is 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
The InChIKey is ATODVOLNVRTTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S/c1-3-18-36(19-4-1)38-34-35-46(40-23-8-7-22-39(38)40)55-58-53(37-20-5-2-6-21-37)57-54(59-55)45-27-10-9-24-41(45)44-28-17-32-50-52(44)60-51-33-16-15-31-49(51)56(50)47-29-13-11-25-42(47)43-26-12-14-30-48(43)56/h1-35H.
What are the key properties of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine?
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine has a molecular weight of 781.98 g/mol, XLogP of 14.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166737804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).