2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole

C50H38N6O5 — CID 122432872

IUPAC2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(-n2cccc2)ccc1-c1nnc(-c2ccc(-n3cccc3)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C50H38N6O5/c1-57-33-11-17-43-39(27-33)40-28-34(58-2)12-18-44(40)55(43)47-25-31(53-21-5-6-22-53)9-15-37(47)49-51-52-50(61-49)38-16-10-32(54-23-7-8-24-54)26-48(38)56-45-19-13-35(59-3)29-41(45)42-30-36(60-4)14-20-46(42)56/h5-30H,1-4H3
InChIKeyULCBBLYGLUYVIX-UHFFFAOYSA-N
MW802.89 g/mol
LogP11.21
Rot. Bonds10

About 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole

2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole (PubChem CID 122432872) has the molecular formula C50H38N6O5 and a molecular weight of 802.89 g/mol. Its IUPAC name is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
PubChem CID122432872
Molecular FormulaC50H38N6O5
Molecular Weight802.89 g/mol
Exact Mass802.29
IUPAC Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(-n2cccc2)ccc1-c1nnc(-c2ccc(-n3cccc3)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C50H38N6O5/c1-57-33-11-17-43-39(27-33)40-28-34(58-2)12-18-44(40)55(43)47-25-31(53-21-5-6-22-53)9-15-37(47)49-51-52-50(61-49)38-16-10-32(54-23-7-8-24-54)26-48(38)56-45-19-13-35(59-3)29-41(45)42-30-36(60-4)14-20-46(42)56/h5-30H,1-4H3
InChIKeyULCBBLYGLUYVIX-UHFFFAOYSA-N
XLogP11.21
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole (CID 122432872) is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc(-n2cccc2)ccc1-c1nnc(-c2ccc(-n3cccc3)cc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1.
What is the InChIKey of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The InChIKey is ULCBBLYGLUYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N6O5/c1-57-33-11-17-43-39(27-33)40-28-34(58-2)12-18-44(40)55(43)47-25-31(53-21-5-6-22-53)9-15-37(47)49-51-52-50(61-49)38-16-10-32(54-23-7-8-24-54)26-48(38)56-45-19-13-35(59-3)29-41(45)42-30-36(60-4)14-20-46(42)56/h5-30H,1-4H3.
What are the key properties of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole has a molecular weight of 802.89 g/mol, XLogP of 11.21, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-4-pyrrol-1-ylphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122432872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).