9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile

C40H22N6O — CID 177256744

IUPAC9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile
SMILESN#Cc1cccc2c1c1ccccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccccc3c3c(C#N)cccc32)o1
InChIInChI=1S/C40H22N6O/c41-23-25-11-9-21-35-37(25)27-13-1-5-17-31(27)45(35)33-19-7-3-15-29(33)39-43-44-40(47-39)30-16-4-8-20-34(30)46-32-18-6-2-14-28(32)38-26(24-42)12-10-22-36(38)46/h1-22H
InChIKeyKQAUEOSGWUGVAS-UHFFFAOYSA-N
MW602.66 g/mol
LogP9.34
Rot. Bonds4

About 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile

9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile (PubChem CID 177256744) has the molecular formula C40H22N6O and a molecular weight of 602.66 g/mol. Its IUPAC name is 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile.

Molecular Properties

Compound Name9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile
PubChem CID177256744
Molecular FormulaC40H22N6O
Molecular Weight602.66 g/mol
Exact Mass602.19
IUPAC Name9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile
SMILESN#Cc1cccc2c1c1ccccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccccc3c3c(C#N)cccc32)o1
InChIInChI=1S/C40H22N6O/c41-23-25-11-9-21-35-37(25)27-13-1-5-17-31(27)45(35)33-19-7-3-15-29(33)39-43-44-40(47-39)30-16-4-8-20-34(30)46-32-18-6-2-14-28(32)38-26(24-42)12-10-22-36(38)46/h1-22H
InChIKeyKQAUEOSGWUGVAS-UHFFFAOYSA-N
XLogP9.34
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile?
The IUPAC name of 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile (CID 177256744) is 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile.
What is the SMILES notation for 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile?
The canonical SMILES for 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile is N#Cc1cccc2c1c1ccccc1n2-c1ccccc1-c1nnc(-c2ccccc2-n2c3ccccc3c3c(C#N)cccc32)o1.
What is the InChIKey of 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile?
The InChIKey is KQAUEOSGWUGVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N6O/c41-23-25-11-9-21-35-37(25)27-13-1-5-17-31(27)45(35)33-19-7-3-15-29(33)39-43-44-40(47-39)30-16-4-8-20-34(30)46-32-18-6-2-14-28(32)38-26(24-42)12-10-22-36(38)46/h1-22H.
What are the key properties of 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile?
9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile has a molecular weight of 602.66 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[5-[2-(4-cyanocarbazol-9-yl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbazole-4-carbonitrile is sourced from PubChem (CID 177256744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).