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

C42H30F2N4O5 — CID 122432537

IUPAC2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(F)cccc1-c1nnc(-c2cccc(F)c2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H30F2N4O5/c1-49-23-11-15-35-29(19-23)30-20-24(50-2)12-16-36(30)47(35)39-27(7-5-9-33(39)43)41-45-46-42(53-41)28-8-6-10-34(44)40(28)48-37-17-13-25(51-3)21-31(37)32-22-26(52-4)14-18-38(32)48/h5-22H,1-4H3
InChIKeyOQOFOVPEIWVAMD-UHFFFAOYSA-N
MW708.72 g/mol
LogP9.91
Rot. Bonds8

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

2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole (PubChem CID 122432537) has the molecular formula C42H30F2N4O5 and a molecular weight of 708.72 g/mol. Its IUPAC name is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole
PubChem CID122432537
Molecular FormulaC42H30F2N4O5
Molecular Weight708.72 g/mol
Exact Mass708.22
IUPAC Name2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(F)cccc1-c1nnc(-c2cccc(F)c2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1
InChIInChI=1S/C42H30F2N4O5/c1-49-23-11-15-35-29(19-23)30-20-24(50-2)12-16-36(30)47(35)39-27(7-5-9-33(39)43)41-45-46-42(53-41)28-8-6-10-34(44)40(28)48-37-17-13-25(51-3)21-31(37)32-22-26(52-4)14-18-38(32)48/h5-22H,1-4H3
InChIKeyOQOFOVPEIWVAMD-UHFFFAOYSA-N
XLogP9.91
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 59.91
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)-3-fluorophenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole (CID 122432537) is 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(F)cccc1-c1nnc(-c2cccc(F)c2-n2c3ccc(OC)cc3c3cc(OC)ccc32)o1.
What is the InChIKey of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole?
The InChIKey is OQOFOVPEIWVAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F2N4O5/c1-49-23-11-15-35-29(19-23)30-20-24(50-2)12-16-36(30)47(35)39-27(7-5-9-33(39)43)41-45-46-42(53-41)28-8-6-10-34(44)40(28)48-37-17-13-25(51-3)21-31(37)32-22-26(52-4)14-18-38(32)48/h5-22H,1-4H3.
What are the key properties of 2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole?
2,5-bis[2-(3,6-dimethoxycarbazol-9-yl)-3-fluorophenyl]-1,3,4-oxadiazole has a molecular weight of 708.72 g/mol, XLogP of 9.91, 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)-3-fluorophenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122432537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).