(6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile

C29H46N2O — CID 44604734

IUPAC(6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h6,8,12,14,24-25,27,31H,1-5,7,9-11,13,15-23H2/b8-6-,14-12-
InChIKeyWJIQLDNTQYSZMR-HWXFIQLYSA-N
MW438.70 g/mol
LogP9.03
Rot. Bonds22

About (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile

(6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile (PubChem CID 44604734) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile.

Molecular Properties

Compound Name(6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile
PubChem CID44604734
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Name(6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile
SMILESN#CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h6,8,12,14,24-25,27,31H,1-5,7,9-11,13,15-23H2/b8-6-,14-12-
InChIKeyWJIQLDNTQYSZMR-HWXFIQLYSA-N
XLogP9.03
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile?
The IUPAC name of (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile (CID 44604734) is (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile.
What is the SMILES notation for (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile?
The canonical SMILES for (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile is N#CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile?
The InChIKey is WJIQLDNTQYSZMR-HWXFIQLYSA-N. The full InChI is InChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h6,8,12,14,24-25,27,31H,1-5,7,9-11,13,15-23H2/b8-6-,14-12-.
What are the key properties of (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile?
(6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile has a molecular weight of 438.70 g/mol, XLogP of 9.03, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile is sourced from PubChem (CID 44604734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).