8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline

C54H33N3S — CID 164793257

IUPAC8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
SMILESc1ccc(-c2nc(-c3ccc4c(c3)-c3cc(-c5cccc6cccnc56)ccc3C43c4ccccc4Sc4ccccc43)cc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C54H33N3S/c1-2-14-36(15-3-1)53-56-48(33-49(57-53)41-21-10-16-34-13-4-5-19-39(34)41)38-27-29-45-43(32-38)42-31-37(40-20-11-17-35-18-12-30-55-52(35)40)26-28-44(42)54(45)46-22-6-8-24-50(46)58-51-25-9-7-23-47(51)54/h1-33H
InChIKeyLIYZBKZOTKBUTK-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.67
Rot. Bonds4

About 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline

8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline (PubChem CID 164793257) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline.

Molecular Properties

Compound Name8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
PubChem CID164793257
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
SMILESc1ccc(-c2nc(-c3ccc4c(c3)-c3cc(-c5cccc6cccnc56)ccc3C43c4ccccc4Sc4ccccc43)cc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C54H33N3S/c1-2-14-36(15-3-1)53-56-48(33-49(57-53)41-21-10-16-34-13-4-5-19-39(34)41)38-27-29-45-43(32-38)42-31-37(40-20-11-17-35-18-12-30-55-52(35)40)26-28-44(42)54(45)46-22-6-8-24-50(46)58-51-25-9-7-23-47(51)54/h1-33H
InChIKeyLIYZBKZOTKBUTK-UHFFFAOYSA-N
XLogP13.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793254
7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 146549503
8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
CID 146547967
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
8-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 164954461
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline
CID 153486773
8-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenylquinoline;8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 165106906

Frequently Asked Questions

What is the IUPAC name of 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The IUPAC name of 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline (CID 164793257) is 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline.
What is the SMILES notation for 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The canonical SMILES for 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline is c1ccc(-c2nc(-c3ccc4c(c3)-c3cc(-c5cccc6cccnc56)ccc3C43c4ccccc4Sc4ccccc43)cc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The InChIKey is LIYZBKZOTKBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-2-14-36(15-3-1)53-56-48(33-49(57-53)41-21-10-16-34-13-4-5-19-39(34)41)38-27-29-45-43(32-38)42-31-37(40-20-11-17-35-18-12-30-55-52(35)40)26-28-44(42)54(45)46-22-6-8-24-50(46)58-51-25-9-7-23-47(51)54/h1-33H.
What are the key properties of 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline has a molecular weight of 755.95 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline is sourced from PubChem (CID 164793257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).