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

C62H42N2O2 — CID 167178156

IUPAC4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C62H42N2O2/c1-61(2)48-20-7-9-22-50(48)62(51-23-10-8-21-49(51)61)52-24-11-13-26-57(52)65-58-37-44(35-36-53(58)62)39-27-33-43(34-28-39)60-63-54(41-15-4-3-5-16-41)38-55(64-60)42-31-29-40(30-32-42)45-18-14-19-47-46-17-6-12-25-56(46)66-59(45)47/h3-38H,1-2H3
InChIKeyZNACEOIBZOCHEW-UHFFFAOYSA-N
MW847.03 g/mol
LogP15.84
Rot. Bonds5

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

4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine (PubChem CID 167178156) has the molecular formula C62H42N2O2 and a molecular weight of 847.03 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
PubChem CID167178156
Molecular FormulaC62H42N2O2
Molecular Weight847.03 g/mol
Exact Mass846.32
IUPAC Name4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C62H42N2O2/c1-61(2)48-20-7-9-22-50(48)62(51-23-10-8-21-49(51)61)52-24-11-13-26-57(52)65-58-37-44(35-36-53(58)62)39-27-33-43(34-28-39)60-63-54(41-15-4-3-5-16-41)38-55(64-60)42-31-29-40(30-32-42)45-18-14-19-47-46-17-6-12-25-56(46)66-59(45)47/h3-38H,1-2H3
InChIKeyZNACEOIBZOCHEW-UHFFFAOYSA-N
XLogP15.84
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzofuran-3-yl-4-[6-(9,9-dimethylxanthen-3-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 165382201
4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)-2,6-diphenylpyrimidine
CID 126729223
4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile
CID 163849567
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575270
2-dibenzofuran-4-yl-4-[7-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-6-phenyl-1,3,5-triazine
CID 154597002
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 140947298
4-dibenzofuran-4-yl-6-(2-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-3-ylpyrimidine
CID 167348999
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-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
CID 126729058

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine (CID 167178156) is 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3Oc3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)n5)cc4)ccc32)c2ccccc21.
What is the InChIKey of 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is ZNACEOIBZOCHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O2/c1-61(2)48-20-7-9-22-50(48)62(51-23-10-8-21-49(51)61)52-24-11-13-26-57(52)65-58-37-44(35-36-53(58)62)39-27-33-43(34-28-39)60-63-54(41-15-4-3-5-16-41)38-55(64-60)42-31-29-40(30-32-42)45-18-14-19-47-46-17-6-12-25-56(46)66-59(45)47/h3-38H,1-2H3.
What are the key properties of 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine?
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine has a molecular weight of 847.03 g/mol, XLogP of 15.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 167178156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).