6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C56H36N4S — CID 139352086

IUPAC6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESc1ccc(-c2ccc(-c3ccc(-c4c5nsnc5c(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3)cc2)cc1
InChIInChI=1S/C56H36N4S/c1-5-13-37(14-6-1)39-21-25-41(26-22-39)43-29-33-45(34-30-43)49-53-54(58-52(48-19-11-4-12-20-48)51(57-53)47-17-9-3-10-18-47)50(56-55(49)59-61-60-56)46-35-31-44(32-36-46)42-27-23-40(24-28-42)38-15-7-2-8-16-38/h1-36H
InChIKeyAFMNEZWEEAEUNL-UHFFFAOYSA-N
MW797.00 g/mol
LogP14.97
Rot. Bonds8

About 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 139352086) has the molecular formula C56H36N4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID139352086
Molecular FormulaC56H36N4S
Molecular Weight797.00 g/mol
Exact Mass796.27
IUPAC Name6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESc1ccc(-c2ccc(-c3ccc(-c4c5nsnc5c(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3)cc2)cc1
InChIInChI=1S/C56H36N4S/c1-5-13-37(14-6-1)39-21-25-41(26-22-39)43-29-33-45(34-30-43)49-53-54(58-52(48-19-11-4-12-20-48)51(57-53)47-17-9-3-10-18-47)50(56-55(49)59-61-60-56)46-35-31-44(32-36-46)42-27-23-40(24-28-42)38-15-7-2-8-16-38/h1-36H
InChIKeyAFMNEZWEEAEUNL-UHFFFAOYSA-N
XLogP14.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,9-di(dibenzofuran-3-yl)-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 174253847
N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-[4-[4-(N-[4-(3,6-dimethylcarbazol-9-yl)phenyl]anilino)phenyl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-N-phenylaniline
CID 155483229
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
2,3,5,8-tetraphenylpyrazino[2,3-d]pyridazine
CID 134914577
14-[4-(9,9-diphenylacridin-10-yl)phenyl]-15-(4-phenylphenyl)-4,9-dithia-3,5,8,10,13,16-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2,5,7,10,13,15-heptaene
CID 144918593
5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 58610764
9-methyl-6,7-diphenyl-4-prop-1-ynyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 166512417
4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 135141003
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 167363756
2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 118445141
N-[4-[6,7-diphenyl-9-[4-(N-(9-phenyl-5,6-dihydrocarbazol-3-yl)anilino)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 170245968
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581

Frequently Asked Questions

What is the IUPAC name of 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 139352086) is 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is c1ccc(-c2ccc(-c3ccc(-c4c5nsnc5c(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3)cc2)cc1.
What is the InChIKey of 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is AFMNEZWEEAEUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S/c1-5-13-37(14-6-1)39-21-25-41(26-22-39)43-29-33-45(34-30-43)49-53-54(58-52(48-19-11-4-12-20-48)51(57-53)47-17-9-3-10-18-47)50(56-55(49)59-61-60-56)46-35-31-44(32-36-46)42-27-23-40(24-28-42)38-15-7-2-8-16-38/h1-36H.
What are the key properties of 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 797.00 g/mol, XLogP of 14.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 139352086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).