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

C49H35N3S — CID 166995592

IUPAC4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccc6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C49H35N3S/c1-48(2)36-16-6-8-18-38(36)49(39-19-9-7-17-37(39)48)40-20-10-11-22-45(40)53-46-30-35(27-28-41(46)49)32-23-25-33(26-24-32)43-31-44(42-21-12-13-29-50-42)52-47(51-43)34-14-4-3-5-15-34/h3-31H,1-2H3
InChIKeyFSGNEAQCSHLBIF-UHFFFAOYSA-N
MW697.91 g/mol
LogP12.03
Rot. Bonds4

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

4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine (PubChem CID 166995592) has the molecular formula C49H35N3S and a molecular weight of 697.91 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
PubChem CID166995592
Molecular FormulaC49H35N3S
Molecular Weight697.91 g/mol
Exact Mass697.26
IUPAC Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccc6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C49H35N3S/c1-48(2)36-16-6-8-18-38(36)49(39-19-9-7-17-37(39)48)40-20-10-11-22-45(40)53-46-30-35(27-28-41(46)49)32-23-25-33(26-24-32)43-31-44(42-21-12-13-29-50-42)52-47(51-43)34-14-4-3-5-15-34/h3-31H,1-2H3
InChIKeyFSGNEAQCSHLBIF-UHFFFAOYSA-N
XLogP12.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995778
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 142504737
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
CID 146184527
CID 146184527
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine (CID 166995592) is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3Sc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccc6)n5)cc4)ccc32)c2ccccc21.
What is the InChIKey of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
The InChIKey is FSGNEAQCSHLBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3S/c1-48(2)36-16-6-8-18-38(36)49(39-19-9-7-17-37(39)48)40-20-10-11-22-45(40)53-46-30-35(27-28-41(46)49)32-23-25-33(26-24-32)43-31-44(42-21-12-13-29-50-42)52-47(51-43)34-14-4-3-5-15-34/h3-31H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine has a molecular weight of 697.91 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine is sourced from PubChem (CID 166995592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).