2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile

C29H12N4O — CID 154936629

IUPAC2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2nnc3c(c2-c2ccc4ccccc4c21)C(=O)c1c-3ccc2ccccc12
InChIInChI=1S/C29H12N4O/c30-13-17(14-31)22-23-18-7-3-1-5-15(18)9-11-20(23)25-26-27(32-33-28(22)25)21-12-10-16-6-2-4-8-19(16)24(21)29(26)34/h1-12H
InChIKeyLFZSWSMRFUJKRP-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.82
Rot. Bonds

About 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile

2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile (PubChem CID 154936629) has the molecular formula C29H12N4O and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
PubChem CID154936629
Molecular FormulaC29H12N4O
Molecular Weight432.44 g/mol
Exact Mass432.10
IUPAC Name2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2nnc3c(c2-c2ccc4ccccc4c21)C(=O)c1c-3ccc2ccccc12
InChIInChI=1S/C29H12N4O/c30-13-17(14-31)22-23-18-7-3-1-5-15(18)9-11-20(23)25-26-27(32-33-28(22)25)21-12-10-16-6-2-4-8-19(16)24(21)29(26)34/h1-12H
InChIKeyLFZSWSMRFUJKRP-UHFFFAOYSA-N
XLogP5.82
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The IUPAC name of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile (CID 154936629) is 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile.
What is the SMILES notation for 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The canonical SMILES for 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile is N#CC(C#N)=C1c2nnc3c(c2-c2ccc4ccccc4c21)C(=O)c1c-3ccc2ccccc12.
What is the InChIKey of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
The InChIKey is LFZSWSMRFUJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12N4O/c30-13-17(14-31)22-23-18-7-3-1-5-15(18)9-11-20(23)25-26-27(32-33-28(22)25)21-12-10-16-6-2-4-8-19(16)24(21)29(26)34/h1-12H.
What are the key properties of 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile?
2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile has a molecular weight of 432.44 g/mol, XLogP of 5.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.021,26]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-13-ylidene)propanedinitrile is sourced from PubChem (CID 154936629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).