2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole

C42H26N6O — CID 122593760

IUPAC2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4nnc(-c5cccc6c5c5ccccc5n6-c5cccc(-c6cccnc6)n5)o4)c32)cc1
InChIInChI=1S/C42H26N6O/c1-2-13-28(14-3-1)47-35-21-6-4-15-29(35)30-17-8-19-33(40(30)47)42-46-45-41(49-42)32-18-9-23-37-39(32)31-16-5-7-22-36(31)48(37)38-24-10-20-34(44-38)27-12-11-25-43-26-27/h1-26H
InChIKeyNPXVYWCKABPCSW-UHFFFAOYSA-N
MW630.71 g/mol
LogP10.05
Rot. Bonds5

About 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole

2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole (PubChem CID 122593760) has the molecular formula C42H26N6O and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole
PubChem CID122593760
Molecular FormulaC42H26N6O
Molecular Weight630.71 g/mol
Exact Mass630.22
IUPAC Name2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole
SMILESc1ccc(-n2c3ccccc3c3cccc(-c4nnc(-c5cccc6c5c5ccccc5n6-c5cccc(-c6cccnc6)n5)o4)c32)cc1
InChIInChI=1S/C42H26N6O/c1-2-13-28(14-3-1)47-35-21-6-4-15-29(35)30-17-8-19-33(40(30)47)42-46-45-41(49-42)32-18-9-23-37-39(32)31-16-5-7-22-36(31)48(37)38-24-10-20-34(44-38)27-12-11-25-43-26-27/h1-26H
InChIKeyNPXVYWCKABPCSW-UHFFFAOYSA-N
XLogP10.05
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole (CID 122593760) is 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole is c1ccc(-n2c3ccccc3c3cccc(-c4nnc(-c5cccc6c5c5ccccc5n6-c5cccc(-c6cccnc6)n5)o4)c32)cc1.
What is the InChIKey of 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is NPXVYWCKABPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6O/c1-2-13-28(14-3-1)47-35-21-6-4-15-29(35)30-17-8-19-33(40(30)47)42-46-45-41(49-42)32-18-9-23-37-39(32)31-16-5-7-22-36(31)48(37)38-24-10-20-34(44-38)27-12-11-25-43-26-27/h1-26H.
What are the key properties of 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole?
2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 630.71 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylcarbazol-1-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 122593760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).