2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole

C36H22N6O — CID 122593745

IUPAC2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole
SMILESc1cncc(-n2c3ccccc3c3c(-c4nnc(-c5cccc6c7ccccc7n(-c7cccnc7)c56)o4)cccc32)c1
InChIInChI=1S/C36H22N6O/c1-3-16-30-25(11-1)26-13-5-15-29(34(26)42(30)24-10-8-20-38-22-24)36-40-39-35(43-36)28-14-6-18-32-33(28)27-12-2-4-17-31(27)41(32)23-9-7-19-37-21-23/h1-22H
InChIKeyMNFQBPOMFZXKKQ-UHFFFAOYSA-N
MW554.61 g/mol
LogP8.39
Rot. Bonds4

About 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole

2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole (PubChem CID 122593745) has the molecular formula C36H22N6O and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole
PubChem CID122593745
Molecular FormulaC36H22N6O
Molecular Weight554.61 g/mol
Exact Mass554.19
IUPAC Name2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole
SMILESc1cncc(-n2c3ccccc3c3c(-c4nnc(-c5cccc6c7ccccc7n(-c7cccnc7)c56)o4)cccc32)c1
InChIInChI=1S/C36H22N6O/c1-3-16-30-25(11-1)26-13-5-15-29(34(26)42(30)24-10-8-20-38-22-24)36-40-39-35(43-36)28-14-6-18-32-33(28)27-12-2-4-17-31(27)41(32)23-9-7-19-37-21-23/h1-22H
InChIKeyMNFQBPOMFZXKKQ-UHFFFAOYSA-N
XLogP8.39
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole (CID 122593745) is 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole is c1cncc(-n2c3ccccc3c3c(-c4nnc(-c5cccc6c7ccccc7n(-c7cccnc7)c56)o4)cccc32)c1.
What is the InChIKey of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is MNFQBPOMFZXKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6O/c1-3-16-30-25(11-1)26-13-5-15-29(34(26)42(30)24-10-8-20-38-22-24)36-40-39-35(43-36)28-14-6-18-32-33(28)27-12-2-4-17-31(27)41(32)23-9-7-19-37-21-23/h1-22H.
What are the key properties of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole?
2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 554.61 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 122593745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).