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

C61H43N3S — CID 146494909

IUPAC2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc21
InChIInChI=1S/C61H43N3S/c1-60(2)49-19-9-10-20-50(49)61(52-21-11-13-23-55(52)65-56-24-14-12-22-53(56)61)51-38-37-48(39-54(51)60)44-29-35-47(36-30-44)59-63-57(45-31-25-42(26-32-45)40-15-5-3-6-16-40)62-58(64-59)46-33-27-43(28-34-46)41-17-7-4-8-18-41/h3-39H,1-2H3
InChIKeyBUQJRJOENVKVON-UHFFFAOYSA-N
MW850.10 g/mol
LogP15.36
Rot. Bonds6

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

2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 146494909) has the molecular formula C61H43N3S and a molecular weight of 850.10 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID146494909
Molecular FormulaC61H43N3S
Molecular Weight850.10 g/mol
Exact Mass849.32
IUPAC Name2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc21
InChIInChI=1S/C61H43N3S/c1-60(2)49-19-9-10-20-50(49)61(52-21-11-13-23-55(52)65-56-24-14-12-22-53(56)61)51-38-37-48(39-54(51)60)44-29-35-47(36-30-44)59-63-57(45-31-25-42(26-32-45)40-15-5-3-6-16-40)62-58(64-59)46-33-27-43(28-34-46)41-17-7-4-8-18-41/h3-39H,1-2H3
InChIKeyBUQJRJOENVKVON-UHFFFAOYSA-N
XLogP15.36
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.10
LogP ≤ 515.36
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
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
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
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 146494909) is 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is BUQJRJOENVKVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N3S/c1-60(2)49-19-9-10-20-50(49)61(52-21-11-13-23-55(52)65-56-24-14-12-22-53(56)61)51-38-37-48(39-54(51)60)44-29-35-47(36-30-44)59-63-57(45-31-25-42(26-32-45)40-15-5-3-6-16-40)62-58(64-59)46-33-27-43(28-34-46)41-17-7-4-8-18-41/h3-39H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 850.10 g/mol, XLogP of 15.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146494909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).