3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

C78H49N3S — CID 58068522

IUPAC3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5sc6c(-c7ccc(-c8nnc9c%10ccccc%10ccn89)cc7)cc(-c7ccc8c(c7)C(c7ccccc7)(c7ccccc7)c7ccccc7-8)cc6c5c4)cc32)cc1
InChIInChI=1S/C78H49N3S/c1-5-20-57(21-6-1)77(58-22-7-2-8-23-58)69-31-17-15-29-62(69)64-40-37-54(48-71(64)77)53-39-42-73-67(45-53)68-47-56(46-66(74(68)82-73)51-33-35-52(36-34-51)75-79-80-76-61-28-14-13-19-50(61)43-44-81(75)76)55-38-41-65-63-30-16-18-32-70(63)78(72(65)49-55,59-24-9-3-10-25-59)60-26-11-4-12-27-60/h1-49H
InChIKeyCNJYRILURNRYAZ-UHFFFAOYSA-N
MW1060.34 g/mol
LogP19.64
Rot. Bonds8

About 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline

3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068522) has the molecular formula C78H49N3S and a molecular weight of 1060.34 g/mol. Its IUPAC name is 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068522
Molecular FormulaC78H49N3S
Molecular Weight1060.34 g/mol
Exact Mass1059.36
IUPAC Name3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5sc6c(-c7ccc(-c8nnc9c%10ccccc%10ccn89)cc7)cc(-c7ccc8c(c7)C(c7ccccc7)(c7ccccc7)c7ccccc7-8)cc6c5c4)cc32)cc1
InChIInChI=1S/C78H49N3S/c1-5-20-57(21-6-1)77(58-22-7-2-8-23-58)69-31-17-15-29-62(69)64-40-37-54(48-71(64)77)53-39-42-73-67(45-53)68-47-56(46-66(74(68)82-73)51-33-35-52(36-34-51)75-79-80-76-61-28-14-13-19-50(61)43-44-81(75)76)55-38-41-65-63-30-16-18-32-70(63)78(72(65)49-55,59-24-9-3-10-25-59)60-26-11-4-12-27-60/h1-49H
InChIKeyCNJYRILURNRYAZ-UHFFFAOYSA-N
XLogP19.64
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.34
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
CID 58309641
3-[4-[2-(2-methylpropyl)-8-propyldibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 163630267
2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 166024935
2,8-bis(4-tert-butylphenyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 158328183
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
4-[3-[9-(3-dibenzofuran-4-ylphenyl)fluoren-9-yl]phenyl]dibenzofuran;4-[4-[9-(4-dibenzofuran-4-ylphenyl)fluoren-9-yl]phenyl]dibenzofuran;4-[3-[9-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]fluoren-9-yl]phenyl]-2,8-diphenyldibenzothiophene
CID 159271691
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
2-(9,9-diphenylfluoren-2-yl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 140919484
2,8-di(phenanthren-9-yl)-4-[3-(9-phenylfluoren-9-yl)phenyl]dibenzothiophene;4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(2-phenylphenyl)dibenzothiophene;4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)dibenzothiophene
CID 161219354

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068522) is 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5sc6c(-c7ccc(-c8nnc9c%10ccccc%10ccn89)cc7)cc(-c7ccc8c(c7)C(c7ccccc7)(c7ccccc7)c7ccccc7-8)cc6c5c4)cc32)cc1.
What is the InChIKey of 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is CNJYRILURNRYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H49N3S/c1-5-20-57(21-6-1)77(58-22-7-2-8-23-58)69-31-17-15-29-62(69)64-40-37-54(48-71(64)77)53-39-42-73-67(45-53)68-47-56(46-66(74(68)82-73)51-33-35-52(36-34-51)75-79-80-76-61-28-14-13-19-50(61)43-44-81(75)76)55-38-41-65-63-30-16-18-32-70(63)78(72(65)49-55,59-24-9-3-10-25-59)60-26-11-4-12-27-60/h1-49H.
What are the key properties of 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline?
3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 1060.34 g/mol, XLogP of 19.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,8-bis(9,9-diphenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).