2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine

C54H39N3S — CID 134199241

IUPAC2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
SMILESCC1(C)C2=C(CCC=C2)c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4cccc5sc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c45)n3)ccc21
InChIInChI=1S/C54H39N3S/c1-54(2)46-22-12-11-19-41(46)44-33-39(28-30-47(44)54)40-18-9-10-20-42(40)52-55-51(37-16-7-4-8-17-37)56-53(57-52)43-21-13-23-49-50(43)45-32-38(29-31-48(45)58-49)36-26-24-35(25-27-36)34-14-5-3-6-15-34/h3-10,12-18,20-33H,11,19H2,1-2H3
InChIKeyZAUMEHYRUIQPLM-UHFFFAOYSA-N
MW761.99 g/mol
LogP14.64
Rot. Bonds6

About 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine

2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine (PubChem CID 134199241) has the molecular formula C54H39N3S and a molecular weight of 761.99 g/mol. Its IUPAC name is 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
PubChem CID134199241
Molecular FormulaC54H39N3S
Molecular Weight761.99 g/mol
Exact Mass761.29
IUPAC Name2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
SMILESCC1(C)C2=C(CCC=C2)c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4cccc5sc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c45)n3)ccc21
InChIInChI=1S/C54H39N3S/c1-54(2)46-22-12-11-19-41(46)44-33-39(28-30-47(44)54)40-18-9-10-20-42(40)52-55-51(37-16-7-4-8-17-37)56-53(57-52)43-21-13-23-49-50(43)45-32-38(29-31-48(45)58-49)36-26-24-35(25-27-36)34-14-5-3-6-15-34/h3-10,12-18,20-33H,11,19H2,1-2H3
InChIKeyZAUMEHYRUIQPLM-UHFFFAOYSA-N
XLogP14.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946763
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-[2-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199147
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-[2-[3-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198719
2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 145377613
2-dibenzothiophen-1-yl-4-[8-[4-(9,9-dimethylfluoren-3-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153369475
2-phenyl-4-(2-phenylphenyl)-6-[8-[3-(3-phenylphenyl)-2-[3-[2-phenyl-3-[4-phenyl-6-[8-[2-phenyl-3-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155470904
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199161

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine?
The IUPAC name of 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine (CID 134199241) is 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine is CC1(C)C2=C(CCC=C2)c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4cccc5sc6ccc(-c7ccc(-c8ccccc8)cc7)cc6c45)n3)ccc21.
What is the InChIKey of 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine?
The InChIKey is ZAUMEHYRUIQPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3S/c1-54(2)46-22-12-11-19-41(46)44-33-39(28-30-47(44)54)40-18-9-10-20-42(40)52-55-51(37-16-7-4-8-17-37)56-53(57-52)43-21-13-23-49-50(43)45-32-38(29-31-48(45)58-49)36-26-24-35(25-27-36)34-14-5-3-6-15-34/h3-10,12-18,20-33H,11,19H2,1-2H3.
What are the key properties of 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine?
2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine has a molecular weight of 761.99 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 134199241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).