2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile

C42H16F2N8 — CID 87431317

IUPAC2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1C5=C(C#N)C#N
InChIInChI=1S/C42H16F2N8/c43-25-11-13-27-29(15-25)32(24(19-47)20-48)38-35(27)49-39-33(21-7-3-1-4-8-21)41-40(34(42(39)52-38)22-9-5-2-6-10-22)50-36-28-14-12-26(44)16-30(28)31(37(36)51-41)23(17-45)18-46/h1-16H
InChIKeyXYEAGOLNXHVKFG-UHFFFAOYSA-N
MW670.64 g/mol
LogP8.84
Rot. Bonds2

About 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile

2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile (PubChem CID 87431317) has the molecular formula C42H16F2N8 and a molecular weight of 670.64 g/mol. Its IUPAC name is 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
PubChem CID87431317
Molecular FormulaC42H16F2N8
Molecular Weight670.64 g/mol
Exact Mass670.15
IUPAC Name2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1C5=C(C#N)C#N
InChIInChI=1S/C42H16F2N8/c43-25-11-13-27-29(15-25)32(24(19-47)20-48)38-35(27)49-39-33(21-7-3-1-4-8-21)41-40(34(42(39)52-38)22-9-5-2-6-10-22)50-36-28-14-12-26(44)16-30(28)31(37(36)51-41)23(17-45)18-46/h1-16H
InChIKeyXYEAGOLNXHVKFG-UHFFFAOYSA-N
XLogP8.84
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.64
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile 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 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
The IUPAC name of 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile (CID 87431317) is 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1C5=C(C#N)C#N.
What is the InChIKey of 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
The InChIKey is XYEAGOLNXHVKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H16F2N8/c43-25-11-13-27-29(15-25)32(24(19-47)20-48)38-35(27)49-39-33(21-7-3-1-4-8-21)41-40(34(42(39)52-38)22-9-5-2-6-10-22)50-36-28-14-12-26(44)16-30(28)31(37(36)51-41)23(17-45)18-46/h1-16H.
What are the key properties of 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile has a molecular weight of 670.64 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile is sourced from PubChem (CID 87431317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).