8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline

C56H35N3S — CID 146547163

IUPAC8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4cc(-c6cccc7cccnc67)ccc4-5)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C56H35N3S/c1-3-14-36(15-4-1)39-19-11-20-41(32-39)50-35-51(59-55(58-50)38-16-5-2-6-17-38)42-28-30-45-44-29-27-40(43-22-12-18-37-21-13-31-57-54(37)43)33-48(44)56(49(45)34-42)46-23-7-9-25-52(46)60-53-26-10-8-24-47(53)56/h1-35H
InChIKeyICMDSHRFSKREPV-UHFFFAOYSA-N
MW781.98 g/mol
LogP14.19
Rot. Bonds5

About 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline

8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline (PubChem CID 146547163) has the molecular formula C56H35N3S and a molecular weight of 781.98 g/mol. Its IUPAC name is 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline.

Molecular Properties

Compound Name8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
PubChem CID146547163
Molecular FormulaC56H35N3S
Molecular Weight781.98 g/mol
Exact Mass781.26
IUPAC Name8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4cc(-c6cccc7cccnc67)ccc4-5)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C56H35N3S/c1-3-14-36(15-4-1)39-19-11-20-41(32-39)50-35-51(59-55(58-50)38-16-5-2-6-17-38)42-28-30-45-44-29-27-40(43-22-12-18-37-21-13-31-57-54(37)43)33-48(44)56(49(45)34-42)46-23-7-9-25-52(46)60-53-26-10-8-24-47(53)56/h1-35H
InChIKeyICMDSHRFSKREPV-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

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-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799
7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 146549503
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852
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-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-5-phenylquinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;7-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164957175
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
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

Frequently Asked Questions

What is the IUPAC name of 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
The IUPAC name of 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline (CID 146547163) is 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline.
What is the SMILES notation for 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
The canonical SMILES for 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4cc(-c6cccc7cccnc67)ccc4-5)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
The InChIKey is ICMDSHRFSKREPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S/c1-3-14-36(15-4-1)39-19-11-20-41(32-39)50-35-51(59-55(58-50)38-16-5-2-6-17-38)42-28-30-45-44-29-27-40(43-22-12-18-37-21-13-31-57-54(37)43)33-48(44)56(49(45)34-42)46-23-7-9-25-52(46)60-53-26-10-8-24-47(53)56/h1-35H.
What are the key properties of 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline?
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline 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 8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline is sourced from PubChem (CID 146547163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).