2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole

C44H36N4O — CID 139237925

IUPAC2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CC)cc5C)o4)c(C)c3)ccc21
InChIInChI=1S/C44H36N4O/c1-5-47-39-13-9-7-11-35(39)37-25-31(17-21-41(37)47)29-15-19-33(27(3)23-29)43-45-46-44(49-43)34-20-16-30(24-28(34)4)32-18-22-42-38(26-32)36-12-8-10-14-40(36)48(42)6-2/h7-26H,5-6H2,1-4H3
InChIKeyBKTZMURHBPGETF-UHFFFAOYSA-N
MW636.80 g/mol
LogP11.61
Rot. Bonds6

About 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole

2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole (PubChem CID 139237925) has the molecular formula C44H36N4O and a molecular weight of 636.80 g/mol. Its IUPAC name is 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole
PubChem CID139237925
Molecular FormulaC44H36N4O
Molecular Weight636.80 g/mol
Exact Mass636.29
IUPAC Name2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CC)cc5C)o4)c(C)c3)ccc21
InChIInChI=1S/C44H36N4O/c1-5-47-39-13-9-7-11-35(39)37-25-31(17-21-41(37)47)29-15-19-33(27(3)23-29)43-45-46-44(49-43)34-20-16-30(24-28(34)4)32-18-22-42-38(26-32)36-12-8-10-14-40(36)48(42)6-2/h7-26H,5-6H2,1-4H3
InChIKeyBKTZMURHBPGETF-UHFFFAOYSA-N
XLogP11.61
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaen-22-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 137659110
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155552319
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
CID 155556585
2-[4-[Bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155562117
2-[4-[Bis(1-methylindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155565000
2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
CID 155566721
2-[4-[Bis(1-chloroindol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 172449725
2-(2-Carbazol-9-ylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 59806411
9-{4-[5-(4-t-Butylphenyl)-[1,3,4] oxadiazol-2-yl]-benzyl}-9h-carbazole
CID 101416588
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-[4,5-Di(carbazol-9-yl)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 122661578

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole (CID 139237925) is 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole is CCn1c2ccccc2c2cc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CC)cc5C)o4)c(C)c3)ccc21.
What is the InChIKey of 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole?
The InChIKey is BKTZMURHBPGETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O/c1-5-47-39-13-9-7-11-35(39)37-25-31(17-21-41(37)47)29-15-19-33(27(3)23-29)43-45-46-44(49-43)34-20-16-30(24-28(34)4)32-18-22-42-38(26-32)36-12-8-10-14-40(36)48(42)6-2/h7-26H,5-6H2,1-4H3.
What are the key properties of 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole?
2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole has a molecular weight of 636.80 g/mol, XLogP of 11.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 139237925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).