4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile

C28H21N5 — CID 11384824

IUPAC4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc[nH]2)c2ccc(C(c3ccc(C#N)cc3)c3ccc[nH]3)[nH]2)cc1
InChIInChI=1S/C28H21N5/c29-17-19-5-9-21(10-6-19)27(23-3-1-15-31-23)25-13-14-26(33-25)28(24-4-2-16-32-24)22-11-7-20(18-30)8-12-22/h1-16,27-28,31-33H
InChIKeyCISMYWVLFBXTNK-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.77
Rot. Bonds6

About 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile

4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile (PubChem CID 11384824) has the molecular formula C28H21N5 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile
PubChem CID11384824
Molecular FormulaC28H21N5
Molecular Weight427.51 g/mol
Exact Mass427.18
IUPAC Name4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc[nH]2)c2ccc(C(c3ccc(C#N)cc3)c3ccc[nH]3)[nH]2)cc1
InChIInChI=1S/C28H21N5/c29-17-19-5-9-21(10-6-19)27(23-3-1-15-31-23)25-13-14-26(33-25)28(24-4-2-16-32-24)22-11-7-20(18-30)8-12-22/h1-16,27-28,31-33H
InChIKeyCISMYWVLFBXTNK-UHFFFAOYSA-N
XLogP5.77
TPSA94.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile (CID 11384824) is 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc[nH]2)c2ccc(C(c3ccc(C#N)cc3)c3ccc[nH]3)[nH]2)cc1.
What is the InChIKey of 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile?
The InChIKey is CISMYWVLFBXTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5/c29-17-19-5-9-21(10-6-19)27(23-3-1-15-31-23)25-13-14-26(33-25)28(24-4-2-16-32-24)22-11-7-20(18-30)8-12-22/h1-16,27-28,31-33H.
What are the key properties of 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile?
4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile has a molecular weight of 427.51 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-cyanophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 11384824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).