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

C56H35N3S — CID 146547877

IUPAC8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3cccc4c3Sc3c(-c5ccc(-c6cccc7cccnc67)cc5)cccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H35N3S/c1-3-15-38(16-4-1)50-35-51(59-55(58-50)40-17-5-2-6-18-40)45-25-13-29-49-54(45)60-53-42(37-32-30-36(31-33-37)41-23-11-19-39-20-14-34-57-52(39)41)24-12-28-48(53)56(49)46-26-9-7-21-43(46)44-22-8-10-27-47(44)56/h1-35H
InChIKeyOFMPDKOIZBLXIV-UHFFFAOYSA-N
MW781.98 g/mol
LogP14.19
Rot. Bonds5

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

8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline (PubChem CID 146547877) has the molecular formula C56H35N3S and a molecular weight of 781.98 g/mol. Its IUPAC name is 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
PubChem CID146547877
Molecular FormulaC56H35N3S
Molecular Weight781.98 g/mol
Exact Mass781.26
IUPAC Name8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3cccc4c3Sc3c(-c5ccc(-c6cccc7cccnc67)cc5)cccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H35N3S/c1-3-15-38(16-4-1)50-35-51(59-55(58-50)40-17-5-2-6-18-40)45-25-13-29-49-54(45)60-53-42(37-32-30-36(31-33-37)41-23-11-19-39-20-14-34-57-52(39)41)24-12-28-48(53)56(49)46-26-9-7-21-43(46)44-22-8-10-27-47(44)56/h1-35H
InChIKeyOFMPDKOIZBLXIV-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-[5'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793082
8-[5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]quinoline
CID 164793271
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
8-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
2-[4-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164793158
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 167178042
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648566
8-[4-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]quinoline
CID 146547263
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799

Frequently Asked Questions

What is the IUPAC name of 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline?
The IUPAC name of 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline (CID 146547877) is 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline?
The canonical SMILES for 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline is c1ccc(-c2cc(-c3cccc4c3Sc3c(-c5ccc(-c6cccc7cccnc67)cc5)cccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline?
The InChIKey is OFMPDKOIZBLXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S/c1-3-15-38(16-4-1)50-35-51(59-55(58-50)40-17-5-2-6-18-40)45-25-13-29-49-54(45)60-53-42(37-32-30-36(31-33-37)41-23-11-19-39-20-14-34-57-52(39)41)24-12-28-48(53)56(49)46-26-9-7-21-43(46)44-22-8-10-27-47(44)56/h1-35H.
What are the key properties of 8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline?
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]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-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline is sourced from PubChem (CID 146547877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).