2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine

C56H38N2OS — CID 166995512

IUPAC2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c3)ccc21
InChIInChI=1S/C56H38N2OS/c1-55(2)42-20-7-8-21-44(42)56(45-22-9-12-25-52(45)60-53-26-13-10-23-46(53)56)47-32-37(28-30-43(47)55)36-17-14-18-38(31-36)49-34-48(35-15-4-3-5-16-35)57-54(58-49)39-27-29-41-40-19-6-11-24-50(40)59-51(41)33-39/h3-34H,1-2H3
InChIKeyKYMQVHRZPWBPMR-UHFFFAOYSA-N
MW787.00 g/mol
LogP14.53
Rot. Bonds4

About 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine

2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine (PubChem CID 166995512) has the molecular formula C56H38N2OS and a molecular weight of 787.00 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine
PubChem CID166995512
Molecular FormulaC56H38N2OS
Molecular Weight787.00 g/mol
Exact Mass786.27
IUPAC Name2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c3)ccc21
InChIInChI=1S/C56H38N2OS/c1-55(2)42-20-7-8-21-44(42)56(45-22-9-12-25-52(45)60-53-26-13-10-23-46(53)56)47-32-37(28-30-43(47)55)36-17-14-18-38(31-36)49-34-48(35-15-4-3-5-16-35)57-54(58-49)39-27-29-41-40-19-6-11-24-50(40)59-51(41)33-39/h3-34H,1-2H3
InChIKeyKYMQVHRZPWBPMR-UHFFFAOYSA-N
XLogP14.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146494897
4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine
CID 146495521
2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 147415682
2-[8-(9,9-dimethylthioxanthen-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 165382193
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
4-dibenzofuran-3-yl-6-(3-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 149321962
4-dibenzofuran-3-yl-2-(3-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 147777919
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
4-dibenzofuran-3-yl-6-[3-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 154950195
4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603712
CID 129023009
CID 129023009
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine
CID 146495333

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine (CID 166995512) is 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c3)ccc21.
What is the InChIKey of 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is KYMQVHRZPWBPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2OS/c1-55(2)42-20-7-8-21-44(42)56(45-22-9-12-25-52(45)60-53-26-13-10-23-46(53)56)47-32-37(28-30-43(47)55)36-17-14-18-38(31-36)49-34-48(35-15-4-3-5-16-35)57-54(58-49)39-27-29-41-40-19-6-11-24-50(40)59-51(41)33-39/h3-34H,1-2H3.
What are the key properties of 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine?
2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine has a molecular weight of 787.00 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 166995512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).