2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine

C54H35N3OS — CID 165160159

IUPAC2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)cccc21
InChIInChI=1S/C54H35N3OS/c1-54(2)44-20-6-3-14-41(44)48-42(18-11-21-45(48)54)52-55-51(56-53(57-52)43-19-10-17-40-38-13-5-8-23-47(38)59-50(40)43)35-30-26-33(27-31-35)32-24-28-34(29-25-32)36-15-9-16-39-37-12-4-7-22-46(37)58-49(36)39/h3-31H,1-2H3
InChIKeyLLSDBAWZWHWVJL-UHFFFAOYSA-N
MW773.96 g/mol
LogP14.78
Rot. Bonds5

About 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine

2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine (PubChem CID 165160159) has the molecular formula C54H35N3OS and a molecular weight of 773.96 g/mol. Its IUPAC name is 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine
PubChem CID165160159
Molecular FormulaC54H35N3OS
Molecular Weight773.96 g/mol
Exact Mass773.25
IUPAC Name2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)cccc21
InChIInChI=1S/C54H35N3OS/c1-54(2)44-20-6-3-14-41(44)48-42(18-11-21-45(48)54)52-55-51(56-53(57-52)43-19-10-17-40-38-13-5-8-23-47(38)59-50(40)43)35-30-26-33(27-31-35)32-24-28-34(29-25-32)36-15-9-16-39-37-12-4-7-22-46(37)58-49(36)39/h3-31H,1-2H3
InChIKeyLLSDBAWZWHWVJL-UHFFFAOYSA-N
XLogP14.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.96
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-(3-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 157151341
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-dibenzofuran-4-yl-4-dibenzothiophen-4-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 163799019
12-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole;12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 164993637
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine;2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-3-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine;2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine
CID 159464672
2-(4-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 165160132
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-dibenzofuran-4-yl-4-naphtho[1,2-b][1]benzothiol-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163544939
2,4-di(dibenzofuran-4-yl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-1,3,5-triazine
CID 167349594
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine?
The IUPAC name of 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine (CID 165160159) is 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)cccc21.
What is the InChIKey of 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine?
The InChIKey is LLSDBAWZWHWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3OS/c1-54(2)44-20-6-3-14-41(44)48-42(18-11-21-45(48)54)52-55-51(56-53(57-52)43-19-10-17-40-38-13-5-8-23-47(38)59-50(40)43)35-30-26-33(27-31-35)32-24-28-34(29-25-32)36-15-9-16-39-37-12-4-7-22-46(37)58-49(36)39/h3-31H,1-2H3.
What are the key properties of 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine?
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine has a molecular weight of 773.96 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazine is sourced from PubChem (CID 165160159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).