2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C58H37N3S — CID 177107232

IUPAC2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C58H37N3S/c1-5-17-38(18-6-1)40-21-15-22-41(35-40)55-59-56(61-57(60-55)43-32-34-49-53(37-43)62-52-30-16-28-46(54(49)52)39-19-7-2-8-20-39)42-31-33-48-47-27-13-14-29-50(47)58(51(48)36-42,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-37H/i16D,28D,30D,32D,34D,37D
InChIKeyDCWUEKDGPBRGIZ-CPYDPSOPSA-N
MW814.06 g/mol
LogP14.94
Rot. Bonds7

About 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 177107232) has the molecular formula C58H37N3S and a molecular weight of 814.06 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID177107232
Molecular FormulaC58H37N3S
Molecular Weight814.06 g/mol
Exact Mass813.31
IUPAC Name2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C58H37N3S/c1-5-17-38(18-6-1)40-21-15-22-41(35-40)55-59-56(61-57(60-55)43-32-34-49-53(37-43)62-52-30-16-28-46(54(49)52)39-19-7-2-8-20-39)42-31-33-48-47-27-13-14-29-50(47)58(51(48)36-42,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-37H/i16D,28D,30D,32D,34D,37D
InChIKeyDCWUEKDGPBRGIZ-CPYDPSOPSA-N
XLogP14.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.06
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 177107136
2-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107312
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
2-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107441
2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521072
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107415
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
2-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153368858
2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107351

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 177107232) is 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is DCWUEKDGPBRGIZ-CPYDPSOPSA-N. The full InChI is InChI=1S/C58H37N3S/c1-5-17-38(18-6-1)40-21-15-22-41(35-40)55-59-56(61-57(60-55)43-32-34-49-53(37-43)62-52-30-16-28-46(54(49)52)39-19-7-2-8-20-39)42-31-33-48-47-27-13-14-29-50(47)58(51(48)36-42,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-37H/i16D,28D,30D,32D,34D,37D.
What are the key properties of 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 814.06 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).