8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline

C56H37N3S — CID 163587443

IUPAC8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline
SMILESC1=CC2C(C(c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)=C1)c1c(-c3cccc4cccnc34)cccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C56H37N3S/c1-3-15-37(16-4-1)48-35-49(59-55(58-48)40-17-5-2-6-18-40)38-32-30-36(31-33-38)41-21-12-26-46-52(41)53-42(43-23-11-19-39-20-14-34-57-54(39)43)22-13-27-47(53)56(46)44-24-7-9-28-50(44)60-51-29-10-8-25-45(51)56/h1-35,46,52H
InChIKeyGMQSNHFQJHYJRL-UHFFFAOYSA-N
MW784.00 g/mol
LogP13.86
Rot. Bonds5

About 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline

8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline (PubChem CID 163587443) has the molecular formula C56H37N3S and a molecular weight of 784.00 g/mol. Its IUPAC name is 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline.

Molecular Properties

Compound Name8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline
PubChem CID163587443
Molecular FormulaC56H37N3S
Molecular Weight784.00 g/mol
Exact Mass783.27
IUPAC Name8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline
SMILESC1=CC2C(C(c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)=C1)c1c(-c3cccc4cccnc34)cccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C56H37N3S/c1-3-15-37(16-4-1)48-35-49(59-55(58-48)40-17-5-2-6-18-40)38-32-30-36(31-33-38)41-21-12-26-46-52(41)53-42(43-23-11-19-39-20-14-34-57-54(39)43)22-13-27-47(53)56(46)44-24-7-9-28-50(44)60-51-29-10-8-25-45(51)56/h1-35,46,52H
InChIKeyGMQSNHFQJHYJRL-UHFFFAOYSA-N
XLogP13.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 513.86
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
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257
8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
CID 146547967
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793254
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 146549503
8-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(2-phenylphenyl)phenyl]phenyl]quinoline
CID 146190609
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
8-[5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793271

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline?
The IUPAC name of 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline (CID 163587443) is 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline.
What is the SMILES notation for 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline?
The canonical SMILES for 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline is C1=CC2C(C(c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)=C1)c1c(-c3cccc4cccnc34)cccc1C21c2ccccc2Sc2ccccc21.
What is the InChIKey of 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline?
The InChIKey is GMQSNHFQJHYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3S/c1-3-15-37(16-4-1)48-35-49(59-55(58-48)40-17-5-2-6-18-40)38-32-30-36(31-33-38)41-21-12-26-46-52(41)53-42(43-23-11-19-39-20-14-34-57-54(39)43)22-13-27-47(53)56(46)44-24-7-9-28-50(44)60-51-29-10-8-25-45(51)56/h1-35,46,52H.
What are the key properties of 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline?
8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline has a molecular weight of 784.00 g/mol, XLogP of 13.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline is sourced from PubChem (CID 163587443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).