2-(4-tert-butylphenyl)-5-[4-[2-[10-[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

C44H35N3OS3 — CID 85433875

IUPAC2-(4-tert-butylphenyl)-5-[4-[2-[10-[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
SMILESCCn1c2ccccc2c2cc(C=Cc3cc4sc5cc(C=Cc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)cc6)sc5c4s3)ccc21
InChIInChI=1S/C44H35N3OS3/c1-5-47-36-9-7-6-8-34(36)35-24-28(14-23-37(35)47)13-22-33-26-39-41(50-33)40-38(51-39)25-32(49-40)21-12-27-10-15-29(16-11-27)42-45-46-43(48-42)30-17-19-31(20-18-30)44(2,3)4/h6-26H,5H2,1-4H3
InChIKeyLZXKIYKZBUNSDA-UHFFFAOYSA-N
MW717.99 g/mol
LogP13.66
Rot. Bonds7

About 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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

2-(4-tert-butylphenyl)-5-[4-[2-[10-[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 (PubChem CID 85433875) has the molecular formula C44H35N3OS3 and a molecular weight of 717.99 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-[2-[10-[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
PubChem CID85433875
Molecular FormulaC44H35N3OS3
Molecular Weight717.99 g/mol
Exact Mass717.19
IUPAC Name2-(4-tert-butylphenyl)-5-[4-[2-[10-[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
SMILESCCn1c2ccccc2c2cc(C=Cc3cc4sc5cc(C=Cc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)cc6)sc5c4s3)ccc21
InChIInChI=1S/C44H35N3OS3/c1-5-47-36-9-7-6-8-34(36)35-24-28(14-23-37(35)47)13-22-33-26-39-41(50-33)40-38(51-39)25-32(49-40)21-12-27-10-15-29(16-11-27)42-45-46-43(48-42)30-17-19-31(20-18-30)44(2,3)4/h6-26H,5H2,1-4H3
InChIKeyLZXKIYKZBUNSDA-UHFFFAOYSA-N
XLogP13.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.99
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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 with MolForge

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Related Compounds

9-{4-[5-(4-t-Butylphenyl)-[1,3,4] oxadiazol-2-yl]-benzyl}-9h-carbazole
CID 101416588
2,5-Bis[3-(4-carbazol-9-ylphenyl)thiophen-2-yl]-1,3,4-oxadiazole
CID 102232242
2,5-Bis[2-methyl-4-(9-methylcarbazol-3-yl)phenyl]-1,3,4-oxadiazole
CID 139237924
2,5-Bis[4-(9-ethylcarbazol-3-yl)-2-methylphenyl]-1,3,4-oxadiazole
CID 139237925
ZINC methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 139261963
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
4-[(E)-2-[10-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-N,N-diphenylaniline
CID 20588427
2-[4-[4-[8-Carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522276
2-[4-[4-[8-Carbazol-9-yl-5-(9-dodecylcarbazol-3-yl)nonan-3-yl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522277

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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 85433875) is 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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 is CCn1c2ccccc2c2cc(C=Cc3cc4sc5cc(C=Cc6ccc(-c7nnc(-c8ccc(C(C)(C)C)cc8)o7)cc6)sc5c4s3)ccc21.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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?
The InChIKey is LZXKIYKZBUNSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3OS3/c1-5-47-36-9-7-6-8-34(36)35-24-28(14-23-37(35)47)13-22-33-26-39-41(50-33)40-38(51-39)25-32(49-40)21-12-27-10-15-29(16-11-27)42-45-46-43(48-42)30-17-19-31(20-18-30)44(2,3)4/h6-26H,5H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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?
2-(4-tert-butylphenyl)-5-[4-[2-[10-[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 has a molecular weight of 717.99 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-[2-[10-[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 is sourced from PubChem (CID 85433875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).