2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine

C57H35N3OS — CID 169280182

IUPAC2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5nc(-c6ccc(-c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cc6)nc(-c6c([2H])c([2H])c([2H])c7c6sc6c([2H])c([2H])c([2H])c([2H])c67)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C57H35N3OS/c1-3-11-36(12-4-1)37-21-23-38(24-22-37)39-25-27-40(28-26-39)41-29-31-43(32-30-41)55-58-56(60-57(59-55)49-18-9-17-47-46-15-7-8-20-52(46)62-54(47)49)44-33-34-48-51(35-44)61-50-19-10-16-45(53(48)50)42-13-5-2-6-14-42/h1-35H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,33D,34D,35D
InChIKeyCKBOUCFTKNVWOB-YCFMSYFQSA-N
MW828.10 g/mol
LogP15.81
Rot. Bonds7

About 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine

2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 169280182) has the molecular formula C57H35N3OS and a molecular weight of 828.10 g/mol. Its IUPAC name is 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
PubChem CID169280182
Molecular FormulaC57H35N3OS
Molecular Weight828.10 g/mol
Exact Mass827.36
IUPAC Name2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5nc(-c6ccc(-c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cc6)nc(-c6c([2H])c([2H])c([2H])c7c6sc6c([2H])c([2H])c([2H])c([2H])c67)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C57H35N3OS/c1-3-11-36(12-4-1)37-21-23-38(24-22-37)39-25-27-40(28-26-39)41-29-31-43(32-30-41)55-58-56(60-57(59-55)49-18-9-17-47-46-15-7-8-20-52(46)62-54(47)49)44-33-34-48-51(35-44)61-50-19-10-16-45(53(48)50)42-13-5-2-6-14-42/h1-35H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,33D,34D,35D
InChIKeyCKBOUCFTKNVWOB-YCFMSYFQSA-N
XLogP15.81
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.10
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine with MolForge

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Related Compounds

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932732
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973
2-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749093
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107184
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932802
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749080
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107049
2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280118
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176767414
2-[1,2,4,6,7,9-hexadeuterio-8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 172512296

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine (CID 169280182) is 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5nc(-c6ccc(-c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cc6)nc(-c6c([2H])c([2H])c([2H])c7c6sc6c([2H])c([2H])c([2H])c([2H])c67)n5)c([2H])c([2H])c4c23)c([2H])c1[2H].
What is the InChIKey of 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?
The InChIKey is CKBOUCFTKNVWOB-YCFMSYFQSA-N. The full InChI is InChI=1S/C57H35N3OS/c1-3-11-36(12-4-1)37-21-23-38(24-22-37)39-25-27-40(28-26-39)41-29-31-43(32-30-41)55-58-56(60-57(59-55)49-18-9-17-47-46-15-7-8-20-52(46)62-54(47)49)44-33-34-48-51(35-44)61-50-19-10-16-45(53(48)50)42-13-5-2-6-14-42/h1-35H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,33D,34D,35D.
What are the key properties of 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 828.10 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 169280182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).