4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

C59H36N2S — CID 171585547

IUPAC4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C59H36N2S/c1-3-16-37(17-4-1)40-32-41(39-30-31-56-48(35-39)45-22-10-14-29-55(45)62-56)34-42(33-40)53-36-54(61-58(60-53)38-18-5-2-6-19-38)47-24-15-28-52-57(47)46-23-9-13-27-51(46)59(52)49-25-11-7-20-43(49)44-21-8-12-26-50(44)59/h1-36H
InChIKeySYKYLQGSXIDVIH-UHFFFAOYSA-N
MW805.02 g/mol
LogP15.52
Rot. Bonds5

About 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 171585547) has the molecular formula C59H36N2S and a molecular weight of 805.02 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID171585547
Molecular FormulaC59H36N2S
Molecular Weight805.02 g/mol
Exact Mass804.26
IUPAC Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C59H36N2S/c1-3-16-37(17-4-1)40-32-41(39-30-31-56-48(35-39)45-22-10-14-29-55(45)62-56)34-42(33-40)53-36-54(61-58(60-53)38-18-5-2-6-19-38)47-24-15-28-52-57(47)46-23-9-13-27-51(46)59(52)49-25-11-7-20-43(49)44-21-8-12-26-50(44)59/h1-36H
InChIKeySYKYLQGSXIDVIH-UHFFFAOYSA-N
XLogP15.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.02
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584076
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 171584688
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171583404
4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171601845
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 171585547) is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is SYKYLQGSXIDVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2S/c1-3-16-37(17-4-1)40-32-41(39-30-31-56-48(35-39)45-22-10-14-29-55(45)62-56)34-42(33-40)53-36-54(61-58(60-53)38-18-5-2-6-19-38)47-24-15-28-52-57(47)46-23-9-13-27-51(46)59(52)49-25-11-7-20-43(49)44-21-8-12-26-50(44)59/h1-36H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 805.02 g/mol, XLogP of 15.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 171585547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).