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

C56H38N2S — CID 146495307

IUPAC2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccccc3-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc21
InChIInChI=1S/C56H38N2S/c1-55(2)46-25-13-14-26-48(46)56(44-23-11-8-19-39(44)40-20-9-12-24-45(40)56)49-32-36(29-31-47(49)55)38-18-6-7-21-41(38)51-34-50(35-16-4-3-5-17-35)57-54(58-51)37-28-30-43-42-22-10-15-27-52(42)59-53(43)33-37/h3-34H,1-2H3
InChIKeyFFGUSJBEWJFTJG-UHFFFAOYSA-N
MW771.00 g/mol
LogP14.51
Rot. Bonds4

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

2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine (PubChem CID 146495307) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
PubChem CID146495307
Molecular FormulaC56H38N2S
Molecular Weight771.00 g/mol
Exact Mass770.28
IUPAC Name2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccccc3-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc21
InChIInChI=1S/C56H38N2S/c1-55(2)46-25-13-14-26-48(46)56(44-23-11-8-19-39(44)40-20-9-12-24-45(40)56)49-32-36(29-31-47(49)55)38-18-6-7-21-41(38)51-34-50(35-16-4-3-5-17-35)57-54(58-51)37-28-30-43-42-22-10-15-27-52(42)59-53(43)33-37/h3-34H,1-2H3
InChIKeyFFGUSJBEWJFTJG-UHFFFAOYSA-N
XLogP14.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
CID 146495560
2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
CID 146495613
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348
4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602444
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495529
4-(2-dibenzothiophen-3-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793358
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine (CID 146495307) is 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cc(-c3ccccc3-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc21.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is FFGUSJBEWJFTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-55(2)46-25-13-14-26-48(46)56(44-23-11-8-19-39(44)40-20-9-12-24-45(40)56)49-32-36(29-31-47(49)55)38-18-6-7-21-41(38)51-34-50(35-16-4-3-5-17-35)57-54(58-51)37-28-30-43-42-22-10-15-27-52(42)59-53(43)33-37/h3-34H,1-2H3.
What are the key properties of 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine?
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine has a molecular weight of 771.00 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 146495307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).