4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine

C59H36N2OS — CID 167349367

IUPAC4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C59H36N2OS/c1-2-16-37(17-3-1)38-32-34-39(35-33-38)40-18-4-5-21-43(40)52-36-53(46-24-14-23-45-44-22-8-13-31-55(44)63-57(45)46)61-58(60-52)47-25-15-29-51-56(47)62-54-30-12-11-28-50(54)59(51)48-26-9-6-19-41(48)42-20-7-10-27-49(42)59/h1-36H
InChIKeySZMBXYSATQYDOG-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.65
Rot. Bonds5

About 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine

4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine (PubChem CID 167349367) has the molecular formula C59H36N2OS and a molecular weight of 821.02 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
PubChem CID167349367
Molecular FormulaC59H36N2OS
Molecular Weight821.02 g/mol
Exact Mass820.25
IUPAC Name4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C59H36N2OS/c1-2-16-37(17-3-1)38-32-34-39(35-33-38)40-18-4-5-21-43(40)52-36-53(46-24-14-23-45-44-22-8-13-31-55(44)63-57(45)46)61-58(60-52)47-25-15-29-51-56(47)62-54-30-12-11-28-50(54)59(51)48-26-9-6-19-41(48)42-20-7-10-27-49(42)59/h1-36H
InChIKeySZMBXYSATQYDOG-UHFFFAOYSA-N
XLogP15.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388531
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
4,6-bis(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-naphthalen-2-yl-6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-phenyl-6-(2-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine;4-phenyl-6-(3-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 158575823
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860
4-dibenzofuran-4-yl-6-(2,4-diphenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 167348949
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine (CID 167349367) is 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)n3)cc2)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
The InChIKey is SZMBXYSATQYDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2OS/c1-2-16-37(17-3-1)38-32-34-39(35-33-38)40-18-4-5-21-43(40)52-36-53(46-24-14-23-45-44-22-8-13-31-55(44)63-57(45)46)61-58(60-52)47-25-15-29-51-56(47)62-54-30-12-11-28-50(54)59(51)48-26-9-6-19-41(48)42-20-7-10-27-49(42)59/h1-36H.
What are the key properties of 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine has a molecular weight of 821.02 g/mol, XLogP of 15.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine is sourced from PubChem (CID 167349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).