3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane

C59H44N4S — CID 145094277

IUPAC3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)cc3)n2)=CCC1.CC
InChIInChI=1S/C57H38N4S.C2H6/c1-4-15-38(16-5-1)55-58-56(39-17-6-2-7-18-39)60-57(59-55)40-29-27-37(28-30-40)42-33-43(35-44(34-42)46-23-14-24-49-48-22-11-13-26-53(48)62-54(46)49)41-31-32-52-50(36-41)47-21-10-12-25-51(47)61(52)45-19-8-3-9-20-45;1-2/h1,3-6,8-36H,2,7H2;1-2H3
InChIKeyBBAVGDWILLSFTH-UHFFFAOYSA-N
MW841.10 g/mol
LogP16.43
Rot. Bonds7

About 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane

3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane (PubChem CID 145094277) has the molecular formula C59H44N4S and a molecular weight of 841.10 g/mol. Its IUPAC name is 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane.

Molecular Properties

Compound Name3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
PubChem CID145094277
Molecular FormulaC59H44N4S
Molecular Weight841.10 g/mol
Exact Mass840.33
IUPAC Name3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
SMILESC1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)cc3)n2)=CCC1.CC
InChIInChI=1S/C57H38N4S.C2H6/c1-4-15-38(16-5-1)55-58-56(39-17-6-2-7-18-39)60-57(59-55)40-29-27-37(28-30-40)42-33-43(35-44(34-42)46-23-14-24-49-48-22-11-13-26-53(48)62-54(46)49)41-31-32-52-50(36-41)47-21-10-12-25-51(47)61(52)45-19-8-3-9-20-45;1-2/h1,3-6,8-36H,2,7H2;1-2H3
InChIKeyBBAVGDWILLSFTH-UHFFFAOYSA-N
XLogP16.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.10
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane with MolForge

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Related Compounds

9-[3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]carbazole
CID 145094247
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895
9-phenyl-3-[4-phenyl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 164736771
9-phenyl-3-[3-(8-phenyldibenzothiophen-4-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492215
3-(4-dibenzothiophen-4-ylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 154602013
3-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602240
2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167032919
4-(4-bromophenyl)dibenzothiophene;deuterium monohydride;9-(4-dibenzothiophen-4-ylphenyl)-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158892473
3-[6-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 155401241

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane?
The IUPAC name of 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane (CID 145094277) is 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane.
What is the SMILES notation for 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane?
The canonical SMILES for 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)cc3)n2)=CCC1.CC.
What is the InChIKey of 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane?
The InChIKey is BBAVGDWILLSFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4S.C2H6/c1-4-15-38(16-5-1)55-58-56(39-17-6-2-7-18-39)60-57(59-55)40-29-27-37(28-30-40)42-33-43(35-44(34-42)46-23-14-24-49-48-22-11-13-26-53(48)62-54(46)49)41-31-32-52-50(36-41)47-21-10-12-25-51(47)61(52)45-19-8-3-9-20-45;1-2/h1,3-6,8-36H,2,7H2;1-2H3.
What are the key properties of 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane?
3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane has a molecular weight of 841.10 g/mol, XLogP of 16.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane is sourced from PubChem (CID 145094277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).