4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile

C33H21ClN4 — CID 134566035

IUPAC4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile
SMILESCc1ccc(-n2c(-c3ccc(C#N)cc3)cc3c2cc(-c2ccc(C#N)cc2)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H21ClN4/c1-22-2-14-28(15-3-22)37-30(25-8-4-23(20-35)5-9-25)18-33-32(37)19-31(26-10-6-24(21-36)7-11-26)38(33)29-16-12-27(34)13-17-29/h2-19H,1H3
InChIKeyVPFRDWZBCQGECQ-UHFFFAOYSA-N
MW509.01 g/mol
LogP8.46
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile

4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile (PubChem CID 134566035) has the molecular formula C33H21ClN4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile
PubChem CID134566035
Molecular FormulaC33H21ClN4
Molecular Weight509.01 g/mol
Exact Mass508.15
IUPAC Name4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile
SMILESCc1ccc(-n2c(-c3ccc(C#N)cc3)cc3c2cc(-c2ccc(C#N)cc2)n3-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H21ClN4/c1-22-2-14-28(15-3-22)37-30(25-8-4-23(20-35)5-9-25)18-33-32(37)19-31(26-10-6-24(21-36)7-11-26)38(33)29-16-12-27(34)13-17-29/h2-19H,1H3
InChIKeyVPFRDWZBCQGECQ-UHFFFAOYSA-N
XLogP8.46
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile (CID 134566035) is 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile is Cc1ccc(-n2c(-c3ccc(C#N)cc3)cc3c2cc(-c2ccc(C#N)cc2)n3-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile?
The InChIKey is VPFRDWZBCQGECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClN4/c1-22-2-14-28(15-3-22)37-30(25-8-4-23(20-35)5-9-25)18-33-32(37)19-31(26-10-6-24(21-36)7-11-26)38(33)29-16-12-27(34)13-17-29/h2-19H,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile?
4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile has a molecular weight of 509.01 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(4-cyanophenyl)-1-(4-methylphenyl)pyrrolo[3,2-b]pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 134566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).