4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine

C47H28N2OS — CID 137388531

IUPAC4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C47H28N2OS/c1-2-13-29(14-3-1)46-48-40(30-25-26-34-33-17-6-11-24-43(33)51-44(34)27-30)28-41(49-46)35-18-12-22-39-45(35)50-42-23-10-9-21-38(42)47(39)36-19-7-4-15-31(36)32-16-5-8-20-37(32)47/h1-28H
InChIKeyDCGFHPGKULRMMF-UHFFFAOYSA-N
MW668.82 g/mol
LogP12.31
Rot. Bonds3

About 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine

4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine (PubChem CID 137388531) has the molecular formula C47H28N2OS and a molecular weight of 668.82 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
PubChem CID137388531
Molecular FormulaC47H28N2OS
Molecular Weight668.82 g/mol
Exact Mass668.19
IUPAC Name4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C47H28N2OS/c1-2-13-29(14-3-1)46-48-40(30-25-26-34-33-17-6-11-24-43(33)51-44(34)27-30)28-41(49-46)35-18-12-22-39-45(35)50-42-23-10-9-21-38(42)47(39)36-19-7-4-15-31(36)32-16-5-8-20-37(32)47/h1-28H
InChIKeyDCGFHPGKULRMMF-UHFFFAOYSA-N
XLogP12.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137388664
4-dibenzofuran-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-dibenzothiophen-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-naphthalen-1-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 157282502
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
2-phenyl-4-[9-[4'-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]dibenzothiophen-3-yl]-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 167177893
4-dibenzofuran-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-dibenzothiophen-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;2-phenyl-4-pyridin-2-yl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 158793161
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
4-dibenzofuran-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine;4-phenyl-6-pyridin-2-yl-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 159725293
4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 167349367
4-phenanthren-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 130379891
4-[4-[3-[2'-[2-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]naphthalen-1-yl]-2-phenyl-6-[2-[4-[7-[2-phenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 166710566
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine (CID 137388531) is 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
The InChIKey is DCGFHPGKULRMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2OS/c1-2-13-29(14-3-1)46-48-40(30-25-26-34-33-17-6-11-24-43(33)51-44(34)27-30)28-41(49-46)35-18-12-22-39-45(35)50-42-23-10-9-21-38(42)47(39)36-19-7-4-15-31(36)32-16-5-8-20-37(32)47/h1-28H.
What are the key properties of 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine?
4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine has a molecular weight of 668.82 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine is sourced from PubChem (CID 137388531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).