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

C42H32N4O5 — CID 122432551

IUPAC2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H32N4O5/c1-47-25-13-17-37-31(21-25)32-22-26(48-2)14-18-38(32)45(37)35-11-7-5-9-29(35)41-43-44-42(51-41)30-10-6-8-12-36(30)46-39-19-15-27(49-3)23-33(39)34-24-28(50-4)16-20-40(34)46/h5-24H,1-4H3
InChIKeyIQESLRLUGBAHBJ-UHFFFAOYSA-N
MW672.74 g/mol
LogP9.63
Rot. Bonds8

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

2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 122432551) has the molecular formula C42H32N4O5 and a molecular weight of 672.74 g/mol. Its IUPAC name is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole
PubChem CID122432551
Molecular FormulaC42H32N4O5
Molecular Weight672.74 g/mol
Exact Mass672.24
IUPAC Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H32N4O5/c1-47-25-13-17-37-31(21-25)32-22-26(48-2)14-18-38(32)45(37)35-11-7-5-9-29(35)41-43-44-42(51-41)30-10-6-8-12-36(30)46-39-19-15-27(49-3)23-33(39)34-24-28(50-4)16-20-40(34)46/h5-24H,1-4H3
InChIKeyIQESLRLUGBAHBJ-UHFFFAOYSA-N
XLogP9.63
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole (CID 122432551) is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1.
What is the InChIKey of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is IQESLRLUGBAHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O5/c1-47-25-13-17-37-31(21-25)32-22-26(48-2)14-18-38(32)45(37)35-11-7-5-9-29(35)41-43-44-42(51-41)30-10-6-8-12-36(30)46-39-19-15-27(49-3)23-33(39)34-24-28(50-4)16-20-40(34)46/h5-24H,1-4H3.
What are the key properties of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 672.74 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122432551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).