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

C42H32N4O5 — CID 122432555

IUPAC2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cccc(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C42H32N4O5/c1-47-26-13-17-34-30(21-26)31-22-27(48-2)14-18-35(31)45(34)38-11-8-12-39(40(38)42-44-43-41(51-42)25-9-6-5-7-10-25)46-36-19-15-28(49-3)23-32(36)33-24-29(50-4)16-20-37(33)46/h5-24H,1-4H3
InChIKeyPVESKKIRFKKGHI-UHFFFAOYSA-N
MW672.74 g/mol
LogP9.63
Rot. Bonds8

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

2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 122432555) has the molecular formula C42H32N4O5 and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID122432555
Molecular FormulaC42H32N4O5
Molecular Weight672.74 g/mol
Exact Mass672.24
IUPAC Name2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1cccc(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C42H32N4O5/c1-47-26-13-17-34-30(21-26)31-22-27(48-2)14-18-35(31)45(34)38-11-8-12-39(40(38)42-44-43-41(51-42)25-9-6-5-7-10-25)46-36-19-15-28(49-3)23-32(36)33-24-29(50-4)16-20-37(33)46/h5-24H,1-4H3
InChIKeyPVESKKIRFKKGHI-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-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole (CID 122432555) is 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cccc(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is PVESKKIRFKKGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O5/c1-47-26-13-17-34-30(21-26)31-22-27(48-2)14-18-35(31)45(34)38-11-8-12-39(40(38)42-44-43-41(51-42)25-9-6-5-7-10-25)46-36-19-15-28(49-3)23-32(36)33-24-29(50-4)16-20-37(33)46/h5-24H,1-4H3.
What are the key properties of 2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-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-[2,6-bis(3,6-dimethoxycarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 122432555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).