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

C49H35N3O — CID 166995811

IUPAC4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cccc32)c2ccccc21
InChIInChI=1S/C49H35N3O/c1-48(2)36-21-6-8-23-38(36)49(39-24-9-7-22-37(39)48)40-25-10-11-28-45(40)53-46-35(20-15-26-41(46)49)44-31-43(32-16-4-3-5-17-32)51-47(52-44)34-19-14-18-33(30-34)42-27-12-13-29-50-42/h3-31H,1-2H3
InChIKeySMBGVOBIFRHXLN-UHFFFAOYSA-N
MW681.84 g/mol
LogP11.67
Rot. Bonds4

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

4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 166995811) has the molecular formula C49H35N3O and a molecular weight of 681.84 g/mol. Its IUPAC name is 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
PubChem CID166995811
Molecular FormulaC49H35N3O
Molecular Weight681.84 g/mol
Exact Mass681.28
IUPAC Name4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cccc32)c2ccccc21
InChIInChI=1S/C49H35N3O/c1-48(2)36-21-6-8-23-38(36)49(39-24-9-7-22-37(39)48)40-25-10-11-28-45(40)53-46-35(20-15-26-41(46)49)44-31-43(32-16-4-3-5-17-32)51-47(52-44)34-19-14-18-33(30-34)42-27-12-13-29-50-42/h3-31H,1-2H3
InChIKeySMBGVOBIFRHXLN-UHFFFAOYSA-N
XLogP11.67
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 166995628
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
4,6-diphenyl-2-[3-[6-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]pyrimidine
CID 167178504
4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
2-phenyl-4-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947317
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388774
4,6-diphenyl-2-[4-[7-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]pyrimidine
CID 167177967
2-(3-pyridin-2-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4'-ylquinazoline
CID 166914683
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine (CID 166995811) is 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccn6)c5)n4)cccc32)c2ccccc21.
What is the InChIKey of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is SMBGVOBIFRHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O/c1-48(2)36-21-6-8-23-38(36)49(39-24-9-7-22-37(39)48)40-25-10-11-28-45(40)53-46-35(20-15-26-41(46)49)44-31-43(32-16-4-3-5-17-32)51-47(52-44)34-19-14-18-33(30-34)42-27-12-13-29-50-42/h3-31H,1-2H3.
What are the key properties of 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine?
4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 681.84 g/mol, XLogP of 11.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 166995811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).