2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine

C214H133N9O3S4 — CID 159605865

About 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine

2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine (PubChem CID 159605865) has the molecular formula C214H133N9O3S4 and a molecular weight of 3006.75 g/mol. Its IUPAC name is 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine.

Molecular Properties

• Compound Name: 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine
• PubChem CID: 159605865
• Molecular Formula: C214H133N9O3S4
• Molecular Weight: 3006.75 g/mol
• Exact Mass: 3003.94
• IUPAC Name: 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4c3c21.c1ccc(-c2ccc(-c3cc(-c4cccc5oc6ccc7c(c6c45)Sc4ccccc4C74c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6ccc7c(c6c45)Oc4ccccc4C74c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6ccc7c(c6c45)Sc4ccccc4C74c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C55H37N3O.2C53H32N2OS.C53H32N2S2/c1-54(2)43-28-13-14-29-44(43)55(41-26-11-9-23-38(41)39-24-10-12-27-42(39)55)45-31-32-47-49(50(45)54)48-40(25-16-30-46(48)59-47)53-57-51(35-19-7-4-8-20-35)56-52(58-53)37-22-15-21-36(33-37)34-17-5-3-6-18-34;1-3-14-33(15-4-1)34-26-28-35(29-27-34)44-32-45(55-52(54-44)36-16-5-2-6-17-36)39-20-13-24-46-49(39)50-47(56-46)31-30-43-51(50)57-48-25-12-11-23-42(48)53(43)40-21-9-7-18-37(40)38-19-8-10-22-41(38)53;1-3-14-33(15-4-1)34-26-28-35(29-27-34)44-32-45(55-52(54-44)36-16-5-2-6-17-36)39-20-13-25-47-49(39)50-48(57-47)31-30-43-51(50)56-46-24-12-11-23-42(46)53(43)40-21-9-7-18-37(40)38-19-8-10-22-41(38)53;1-3-14-33(15-4-1)34-26-28-35(29-27-34)44-32-45(55-52(54-44)36-16-5-2-6-17-36)39-20-13-25-47-49(39)50-48(56-47)31-30-43-51(50)57-46-24-12-11-23-42(46)53(43)40-21-9-7-18-37(40)38-19-8-10-22-41(38)53/h3-33H,1-2H3;3*1-32H
• InChIKey: MMBMSAWHCIQMFU-UHFFFAOYSA-N
• XLogP: 55.63
• TPSA: 151.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3006.75
LogP ≤ 5	55.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine?

The IUPAC name of 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine (CID 159605865) is 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine.

What is the SMILES notation for 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine?

The canonical SMILES for 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4c3c21.c1ccc(-c2ccc(-c3cc(-c4cccc5oc6ccc7c(c6c45)Sc4ccccc4C74c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6ccc7c(c6c45)Oc4ccccc4C74c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6ccc7c(c6c45)Sc4ccccc4C74c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine?

The InChIKey is MMBMSAWHCIQMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3O.2C53H32N2OS.C53H32N2S2/c1-54(2)43-28-13-14-29-44(43)55(41-26-11-9-23-38(41)39-24-10-12-27-42(39)55)45-31-32-47-49(50(45)54)48-40(25-16-30-46(48)59-47)53-57-51(35-19-7-4-8-20-35)56-52(58-53)37-22-15-21-36(33-37)34-17-5-3-6-18-34;1-3-14-33(15-4-1)34-26-28-35(29-27-34)44-32-45(55-52(54-44)36-16-5-2-6-17-36)39-20-13-24-46-49(39)50-47(56-46)31-30-43-51(50)57-48-25-12-11-23-42(48)53(43)40-21-9-7-18-37(40)38-19-8-10-22-41(38)53;1-3-14-33(15-4-1)34-26-28-35(29-27-34)44-32-45(55-52(54-44)36-16-5-2-6-17-36)39-20-13-25-47-49(39)50-48(57-47)31-30-43-51(50)56-46-24-12-11-23-42(46)53(43)40-21-9-7-18-37(40)38-19-8-10-22-41(38)53;1-3-14-33(15-4-1)34-26-28-35(29-27-34)44-32-45(55-52(54-44)36-16-5-2-6-17-36)39-20-13-25-47-49(39)50-48(56-47)31-30-43-51(50)57-46-24-12-11-23-42(46)53(43)40-21-9-7-18-37(40)38-19-8-10-22-41(38)53/h3-33H,1-2H3;3*1-32H.

What are the key properties of 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine?

2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine has a molecular weight of 3006.75 g/mol, XLogP of 55.63, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13,13-dimethylspiro[anthra[2,1-b][1]benzofuran-8,9'-fluorene]-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]thioxanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[[1]benzothiolo[2,3-c]xanthene-8,9'-fluorene]-1-ylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,8'-thioxantheno[3,4-b][1]benzofuran]-1'-ylpyrimidine is sourced from PubChem (CID 159605865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).