4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine

C56H36N2OS — CID 167349689

IUPAC4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cccc21
InChIInChI=1S/C56H36N2OS/c1-55(2)41-24-6-4-18-37(41)51-38(21-15-28-45(51)55)46-32-47(39-22-14-20-36-34-17-5-12-31-50(34)60-53(36)39)58-54(57-46)40-23-13-19-35-33-16-3-7-25-42(33)56(52(35)40)43-26-8-10-29-48(43)59-49-30-11-9-27-44(49)56/h3-32H,1-2H3
InChIKeyMPXAXZPDFHPRAJ-UHFFFAOYSA-N
MW784.98 g/mol
LogP14.62
Rot. Bonds3

About 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine

4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine (PubChem CID 167349689) has the molecular formula C56H36N2OS and a molecular weight of 784.98 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine
PubChem CID167349689
Molecular FormulaC56H36N2OS
Molecular Weight784.98 g/mol
Exact Mass784.25
IUPAC Name4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cccc21
InChIInChI=1S/C56H36N2OS/c1-55(2)41-24-6-4-18-37(41)51-38(21-15-28-45(51)55)46-32-47(39-22-14-20-36-34-17-5-12-31-50(34)60-53(36)39)58-54(57-46)40-23-13-19-35-33-16-3-7-25-42(33)56(52(35)40)43-26-8-10-29-48(43)59-49-30-11-9-27-44(49)56/h3-32H,1-2H3
InChIKeyMPXAXZPDFHPRAJ-UHFFFAOYSA-N
XLogP14.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-2-yl-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 167349473
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 167349367
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
1'-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018138
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860
4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171582824
4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine
CID 167349053
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine (CID 167349689) is 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cccc21.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine?
The InChIKey is MPXAXZPDFHPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2OS/c1-55(2)41-24-6-4-18-37(41)51-38(21-15-28-45(51)55)46-32-47(39-22-14-20-36-34-17-5-12-31-50(34)60-53(36)39)58-54(57-46)40-23-13-19-35-33-16-3-7-25-42(33)56(52(35)40)43-26-8-10-29-48(43)59-49-30-11-9-27-44(49)56/h3-32H,1-2H3.
What are the key properties of 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine?
4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine has a molecular weight of 784.98 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidine is sourced from PubChem (CID 167349689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).