2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine

C48H34N4S — CID 166995817

IUPAC2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccn6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C48H34N4S/c1-47(2)35-16-6-8-18-37(35)48(38-19-9-7-17-36(38)47)39-20-10-11-22-42(39)53-43-30-34(27-28-40(43)48)31-23-25-33(26-24-31)45-50-44(32-14-4-3-5-15-32)51-46(52-45)41-21-12-13-29-49-41/h3-30H,1-2H3
InChIKeyGXOYREDGUWCRFP-UHFFFAOYSA-N
MW698.89 g/mol
LogP11.42
Rot. Bonds4

About 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine

2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 166995817) has the molecular formula C48H34N4S and a molecular weight of 698.89 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
PubChem CID166995817
Molecular FormulaC48H34N4S
Molecular Weight698.89 g/mol
Exact Mass698.25
IUPAC Name2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccn6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C48H34N4S/c1-47(2)35-16-6-8-18-37(35)48(38-19-9-7-17-36(38)47)39-20-10-11-22-42(39)53-43-30-34(27-28-40(43)48)31-23-25-33(26-24-31)45-50-44(32-14-4-3-5-15-32)51-46(52-45)41-21-12-13-29-49-41/h3-30H,1-2H3
InChIKeyGXOYREDGUWCRFP-UHFFFAOYSA-N
XLogP11.42
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.89
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 146494816
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
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
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine?
The IUPAC name of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine (CID 166995817) is 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Sc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccn6)n5)cc4)ccc32)c2ccccc21.
What is the InChIKey of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine?
The InChIKey is GXOYREDGUWCRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4S/c1-47(2)35-16-6-8-18-37(35)48(38-19-9-7-17-36(38)47)39-20-10-11-22-42(39)53-43-30-34(27-28-40(43)48)31-23-25-33(26-24-31)45-50-44(32-14-4-3-5-15-32)51-46(52-45)41-21-12-13-29-49-41/h3-30H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine?
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 698.89 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 166995817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).