3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole

C56H37N3S — CID 58518659

IUPAC3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2cccc(-c3ccc4sc5c(-c6ccc(-c7nnc(-c8ccccc8)n7-c7ccccc7)cc6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C56H37N3S/c1-5-15-38(16-6-1)43-21-13-23-45(33-43)47-31-32-53-51(35-47)52-37-48(46-24-14-22-44(34-46)39-17-7-2-8-18-39)36-50(54(52)60-53)40-27-29-42(30-28-40)56-58-57-55(41-19-9-3-10-20-41)59(56)49-25-11-4-12-26-49/h1-37H
InChIKeyLBKPPNQSRFKYRM-UHFFFAOYSA-N
MW784.00 g/mol
LogP15.30
Rot. Bonds8

About 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole

3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 58518659) has the molecular formula C56H37N3S and a molecular weight of 784.00 g/mol. Its IUPAC name is 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID58518659
Molecular FormulaC56H37N3S
Molecular Weight784.00 g/mol
Exact Mass783.27
IUPAC Name3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2cccc(-c3ccc4sc5c(-c6ccc(-c7nnc(-c8ccccc8)n7-c7ccccc7)cc6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C56H37N3S/c1-5-15-38(16-6-1)43-21-13-23-45(33-43)47-31-32-53-51(35-47)52-37-48(46-24-14-22-44(34-46)39-17-7-2-8-18-39)36-50(54(52)60-53)40-27-29-42(30-28-40)56-58-57-55(41-19-9-3-10-20-41)59(56)49-25-11-4-12-26-49/h1-37H
InChIKeyLBKPPNQSRFKYRM-UHFFFAOYSA-N
XLogP15.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
2-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332069
2-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332064
2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-(3-triphenylen-2-ylphenyl)carbazole
CID 87156288
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518733
3,9-diphenyl-6-[9-[8-phenyl-4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazol-3-yl]carbazole
CID 154591070
3,4-diphenyl-5-[4-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]-1,2,4-triazole
CID 58518654
6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89417069
9-phenyl-3-[3-(8-phenyldibenzothiophen-4-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492215
2,7-bis(2,8-diphenyldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(2,6,8-triphenyldibenzothiophen-4-yl)carbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis(2,6,8-triphenyldibenzothiophen-4-yl)carbazole
CID 159517353
3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
CID 58518696
3-(2,8-diphenyldibenzothiophen-4-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156348

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole (CID 58518659) is 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2cccc(-c3ccc4sc5c(-c6ccc(-c7nnc(-c8ccccc8)n7-c7ccccc7)cc6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1.
What is the InChIKey of 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is LBKPPNQSRFKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3S/c1-5-15-38(16-6-1)43-21-13-23-45(33-43)47-31-32-53-51(35-47)52-37-48(46-24-14-22-44(34-46)39-17-7-2-8-18-39)36-50(54(52)60-53)40-27-29-42(30-28-40)56-58-57-55(41-19-9-3-10-20-41)59(56)49-25-11-4-12-26-49/h1-37H.
What are the key properties of 3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole?
3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 784.00 g/mol, XLogP of 15.30, 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(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 58518659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).