4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine

C49H35N3 — CID 166995628

IUPAC4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cccc32)c2ccccc21
InChIInChI=1S/C49H35N3/c1-48(2)38-23-8-10-25-40(38)49(41-26-11-9-24-39(41)48)37-22-7-6-20-35(37)46-36(21-15-27-42(46)49)45-31-44(32-16-4-3-5-17-32)51-47(52-45)34-19-14-18-33(30-34)43-28-12-13-29-50-43/h3-31H,1-2H3
InChIKeyQWZIMBUAQBGMIA-UHFFFAOYSA-N
MW665.84 g/mol
LogP11.54
Rot. Bonds4

About 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine

4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 166995628) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
PubChem CID166995628
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cccc32)c2ccccc21
InChIInChI=1S/C49H35N3/c1-48(2)38-23-8-10-25-40(38)49(41-26-11-9-24-39(41)48)37-22-7-6-20-35(37)46-36(21-15-27-42(46)49)45-31-44(32-16-4-3-5-17-32)51-47(52-45)34-19-14-18-33(30-34)43-28-12-13-29-50-43/h3-31H,1-2H3
InChIKeyQWZIMBUAQBGMIA-UHFFFAOYSA-N
XLogP11.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836
2-phenyl-4-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167178263
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 166995811
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(3-phenylphenyl)pyridine
CID 146661203
2-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-phenyl-4-(4-pyridin-2-ylphenyl)-6-[3-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 160899727
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 176794774
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 142504737
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146632572
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287651
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995778
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (CID 166995628) is 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cccc32)c2ccccc21.
What is the InChIKey of 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is QWZIMBUAQBGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-48(2)38-23-8-10-25-40(38)49(41-26-11-9-24-39(41)48)37-22-7-6-20-35(37)46-36(21-15-27-42(46)49)45-31-44(32-16-4-3-5-17-32)51-47(52-45)34-19-14-18-33(30-34)43-28-12-13-29-50-43/h3-31H,1-2H3.
What are the key properties of 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 665.84 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 166995628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).