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

C50H38N6O5 — CID 122432545

IUPAC2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-c2nnc(-c3cccc(-n4cccc4)c3-n3c4ccc(OC)cc4c4cc(OC)ccc43)o2)cccc1-n1cccc1
InChIInChI=1S/C50H38N6O5/c1-57-31-15-19-41-37(27-31)38-28-32(58-2)16-20-42(38)55(41)47-35(11-9-13-45(47)53-23-5-6-24-53)49-51-52-50(61-49)36-12-10-14-46(54-25-7-8-26-54)48(36)56-43-21-17-33(59-3)29-39(43)40-30-34(60-4)18-22-44(40)56/h5-30H,1-4H3
InChIKeyWJADWVFOBRHFDI-UHFFFAOYSA-N
MW802.89 g/mol
LogP11.21
Rot. Bonds10

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

2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole (PubChem CID 122432545) 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)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
PubChem CID122432545
Molecular FormulaC50H38N6O5
Molecular Weight802.89 g/mol
Exact Mass802.29
IUPAC Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-c2nnc(-c3cccc(-n4cccc4)c3-n3c4ccc(OC)cc4c4cc(OC)ccc43)o2)cccc1-n1cccc1
InChIInChI=1S/C50H38N6O5/c1-57-31-15-19-41-37(27-31)38-28-32(58-2)16-20-42(38)55(41)47-35(11-9-13-45(47)53-23-5-6-24-53)49-51-52-50(61-49)36-12-10-14-46(54-25-7-8-26-54)48(36)56-43-21-17-33(59-3)29-39(43)40-30-34(60-4)18-22-44(40)56/h5-30H,1-4H3
InChIKeyWJADWVFOBRHFDI-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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole (CID 122432545) is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-c2nnc(-c3cccc(-n4cccc4)c3-n3c4ccc(OC)cc4c4cc(OC)ccc43)o2)cccc1-n1cccc1.
What is the InChIKey of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
The InChIKey is WJADWVFOBRHFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N6O5/c1-57-31-15-19-41-37(27-31)38-28-32(58-2)16-20-42(38)55(41)47-35(11-9-13-45(47)53-23-5-6-24-53)49-51-52-50(61-49)36-12-10-14-46(54-25-7-8-26-54)48(36)56-43-21-17-33(59-3)29-39(43)40-30-34(60-4)18-22-44(40)56/h5-30H,1-4H3.
What are the key properties of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-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)-3-pyrrol-1-ylphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122432545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).