2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole

C46H28N4OS2 — CID 102232242

IUPAC2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccsc2-c2nnc(-c3sccc3-c3ccc(-n4c5ccccc5c5ccccc54)cc3)o2)cc1
InChIInChI=1S/C46H28N4OS2/c1-5-13-39-35(9-1)36-10-2-6-14-40(36)49(39)31-21-17-29(18-22-31)33-25-27-52-43(33)45-47-48-46(51-45)44-34(26-28-53-44)30-19-23-32(24-20-30)50-41-15-7-3-11-37(41)38-12-4-8-16-42(38)50/h1-28H
InChIKeyRBURTMNRLMSKID-UHFFFAOYSA-N
MW716.89 g/mol
LogP13.05
Rot. Bonds6

About 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole

2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole (PubChem CID 102232242) has the molecular formula C46H28N4OS2 and a molecular weight of 716.89 g/mol. Its IUPAC name is 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole
PubChem CID102232242
Molecular FormulaC46H28N4OS2
Molecular Weight716.89 g/mol
Exact Mass716.17
IUPAC Name2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccsc2-c2nnc(-c3sccc3-c3ccc(-n4c5ccccc5c5ccccc54)cc3)o2)cc1
InChIInChI=1S/C46H28N4OS2/c1-5-13-39-35(9-1)36-10-2-6-14-40(36)49(39)31-21-17-29(18-22-31)33-25-27-52-43(33)45-47-48-46(51-45)44-34(26-28-53-44)30-19-23-32(24-20-30)50-41-15-7-3-11-37(41)38-12-4-8-16-42(38)50/h1-28H
InChIKeyRBURTMNRLMSKID-UHFFFAOYSA-N
XLogP13.05
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-Bis(3-carbazol-9-ylphenyl)-1,3,4-oxadiazole
CID 102168461
2,5-Bis(2-(9h-carbazole-9-yl)phenyl)-1,3,4-oxadiazole
CID 102521602
2,5-Bis[2-(4-carbazol-9-ylphenyl)phenyl]-1,3,4-oxadiazole
CID 102232238
2,5-Bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole
CID 168338759
2-[4-[4-[2-[5-(4-Carbazol-9-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 101464374
2-[3-[2-(6-Carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 102326403
2-(4-tert-butylphenyl)-5-[4-[(E)-2-[10-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 12081241
2-[4-[4-[9-[4-(4-Carbazol-9-ylphenyl)phenyl]carbazol-3-yl]hexan-2-yl]phenyl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 23397826
2-[4-[4-[8-Carbazol-9-yl-5-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522294
N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 58903498
4-(4-carbazol-9-ylphenyl)-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 58903623
2-[4-[(4-Carbazol-9-ylphenyl)-phenylmethyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59348574

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole (CID 102232242) is 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole is c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccsc2-c2nnc(-c3sccc3-c3ccc(-n4c5ccccc5c5ccccc54)cc3)o2)cc1.
What is the InChIKey of 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole?
The InChIKey is RBURTMNRLMSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS2/c1-5-13-39-35(9-1)36-10-2-6-14-40(36)49(39)31-21-17-29(18-22-31)33-25-27-52-43(33)45-47-48-46(51-45)44-34(26-28-53-44)30-19-23-32(24-20-30)50-41-15-7-3-11-37(41)38-12-4-8-16-42(38)50/h1-28H.
What are the key properties of 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole?
2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole has a molecular weight of 716.89 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 102232242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).