13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile

C33H8N8O — CID 142501711

IUPAC13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile
SMILESN#CC(C#N)=C1c2cc3cc(C#N)c(C#N)cc3cc2-c2c1nnc1c2C(=O)c2cc3cc(C#N)c(C#N)cc3cc2-1
InChIInChI=1S/C33H8N8O/c34-9-19-1-15-5-24-25(6-16(15)2-20(19)10-35)29-30-31(40-41-32(29)28(24)23(13-38)14-39)26-7-17-3-21(11-36)22(12-37)4-18(17)8-27(26)33(30)42/h1-8H
InChIKeyQHFWVEISIFROSW-UHFFFAOYSA-N
MW532.48 g/mol
LogP5.31
Rot. Bonds

About 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile

13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile (PubChem CID 142501711) has the molecular formula C33H8N8O and a molecular weight of 532.48 g/mol. Its IUPAC name is 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile.

Molecular Properties

Compound Name13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile
PubChem CID142501711
Molecular FormulaC33H8N8O
Molecular Weight532.48 g/mol
Exact Mass532.08
IUPAC Name13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile
SMILESN#CC(C#N)=C1c2cc3cc(C#N)c(C#N)cc3cc2-c2c1nnc1c2C(=O)c2cc3cc(C#N)c(C#N)cc3cc2-1
InChIInChI=1S/C33H8N8O/c34-9-19-1-15-5-24-25(6-16(15)2-20(19)10-35)29-30-31(40-41-32(29)28(24)23(13-38)14-39)26-7-17-3-21(11-36)22(12-37)4-18(17)8-27(26)33(30)42/h1-8H
InChIKeyQHFWVEISIFROSW-UHFFFAOYSA-N
XLogP5.31
TPSA185.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile?
The IUPAC name of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile (CID 142501711) is 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile.
What is the SMILES notation for 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile?
The canonical SMILES for 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile is N#CC(C#N)=C1c2cc3cc(C#N)c(C#N)cc3cc2-c2c1nnc1c2C(=O)c2cc3cc(C#N)c(C#N)cc3cc2-1.
What is the InChIKey of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile?
The InChIKey is QHFWVEISIFROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H8N8O/c34-9-19-1-15-5-24-25(6-16(15)2-20(19)10-35)29-30-31(40-41-32(29)28(24)23(13-38)14-39)26-7-17-3-21(11-36)22(12-37)4-18(17)8-27(26)33(30)42/h1-8H.
What are the key properties of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile?
13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile has a molecular weight of 532.48 g/mol, XLogP of 5.31, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaene-7,8,22,23-tetracarbonitrile is sourced from PubChem (CID 142501711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).