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

C61H41N3OS — CID 146494897

IUPAC2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)n4)c3)cc21
InChIInChI=1S/C61H41N3OS/c1-60(2)47-23-7-8-24-48(47)61(50-25-9-12-28-54(50)66-55-29-13-10-26-51(55)61)49-35-34-42(37-52(49)60)41-18-14-19-43(36-41)59-63-57(39-16-4-3-5-17-39)62-58(64-59)40-32-30-38(31-33-40)44-21-15-22-46-45-20-6-11-27-53(45)65-56(44)46/h3-37H,1-2H3
InChIKeyLNUGRHHJWIQEHZ-UHFFFAOYSA-N
MW864.09 g/mol
LogP15.59
Rot. Bonds5

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

2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 146494897) has the molecular formula C61H41N3OS and a molecular weight of 864.09 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID146494897
Molecular FormulaC61H41N3OS
Molecular Weight864.09 g/mol
Exact Mass863.30
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)n4)c3)cc21
InChIInChI=1S/C61H41N3OS/c1-60(2)47-23-7-8-24-48(47)61(50-25-9-12-28-54(50)66-55-29-13-10-26-51(55)61)49-35-34-42(37-52(49)60)41-18-14-19-43(36-41)59-63-57(39-16-4-3-5-17-39)62-58(64-59)40-32-30-38(31-33-40)44-21-15-22-46-45-20-6-11-27-53(45)65-56(44)46/h3-37H,1-2H3
InChIKeyLNUGRHHJWIQEHZ-UHFFFAOYSA-N
XLogP15.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.09
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 142469829
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-(2-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738136
2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine
CID 166995512
2-dibenzofuran-4-yl-4-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166025643
2-dibenzofuran-4-yl-4-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 139303929
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-1'-yl-1,3,5-triazine
CID 166737827
2-dibenzofuran-4-yl-4-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614151
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
2-dibenzofuran-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167349260
2-dibenzofuran-4-yl-4-[3-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602751
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
CID 167178156
2-dibenzofuran-4-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602477

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 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) is 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)n4)c3)cc21.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is LNUGRHHJWIQEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3OS/c1-60(2)47-23-7-8-24-48(47)61(50-25-9-12-28-54(50)66-55-29-13-10-26-51(55)61)49-35-34-42(37-52(49)60)41-18-14-19-43(36-41)59-63-57(39-16-4-3-5-17-39)62-58(64-59)40-32-30-38(31-33-40)44-21-15-22-46-45-20-6-11-27-53(45)65-56(44)46/h3-37H,1-2H3.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 864.09 g/mol, XLogP of 15.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146494897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).