diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide

C51H41N7O7 — CID 139197351

IUPACdiethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide
SMILESCCOC(=O)C12NC(=O)N3Cc4c(C#Cc5ccc(C#Cc6ccncc6)cc5)ccc(C#Cc5ccc(C#Cc6ccncc6)cc5)c4CN(C(=O)N1)C32C(=O)OCC.CN(C)C=O
InChIInChI=1S/C48H34N6O6.C3H7NO/c1-3-59-43(55)47-48(44(56)60-4-2)53(45(57)51-47)31-41-39(19-17-35-9-5-33(6-10-35)13-15-37-23-27-49-28-24-37)21-22-40(42(41)32-54(48)46(58)52-47)20-18-36-11-7-34(8-12-36)14-16-38-25-29-50-30-26-38;1-4(2)3-5/h5-12,21-30H,3-4,31-32H2,1-2H3,(H,51,57)(H,52,58);3H,1-2H3
InChIKeyJQJSJIBPQQIICL-UHFFFAOYSA-N
MW863.93 g/mol
LogP4.36
Rot. Bonds5

About diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide

diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide (PubChem CID 139197351) has the molecular formula C51H41N7O7 and a molecular weight of 863.93 g/mol. Its IUPAC name is diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide.

Molecular Properties

Compound Namediethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide
PubChem CID139197351
Molecular FormulaC51H41N7O7
Molecular Weight863.93 g/mol
Exact Mass863.31
IUPAC Namediethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide
SMILESCCOC(=O)C12NC(=O)N3Cc4c(C#Cc5ccc(C#Cc6ccncc6)cc5)ccc(C#Cc5ccc(C#Cc6ccncc6)cc5)c4CN(C(=O)N1)C32C(=O)OCC.CN(C)C=O
InChIInChI=1S/C48H34N6O6.C3H7NO/c1-3-59-43(55)47-48(44(56)60-4-2)53(45(57)51-47)31-41-39(19-17-35-9-5-33(6-10-35)13-15-37-23-27-49-28-24-37)21-22-40(42(41)32-54(48)46(58)52-47)20-18-36-11-7-34(8-12-36)14-16-38-25-29-50-30-26-38;1-4(2)3-5/h5-12,21-30H,3-4,31-32H2,1-2H3,(H,51,57)(H,52,58);3H,1-2H3
InChIKeyJQJSJIBPQQIICL-UHFFFAOYSA-N
XLogP4.36
TPSA163.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide 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 diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide?
The IUPAC name of diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide (CID 139197351) is diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide.
What is the SMILES notation for diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide?
The canonical SMILES for diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide is CCOC(=O)C12NC(=O)N3Cc4c(C#Cc5ccc(C#Cc6ccncc6)cc5)ccc(C#Cc5ccc(C#Cc6ccncc6)cc5)c4CN(C(=O)N1)C32C(=O)OCC.CN(C)C=O.
What is the InChIKey of diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide?
The InChIKey is JQJSJIBPQQIICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O6.C3H7NO/c1-3-59-43(55)47-48(44(56)60-4-2)53(45(57)51-47)31-41-39(19-17-35-9-5-33(6-10-35)13-15-37-23-27-49-28-24-37)21-22-40(42(41)32-54(48)46(58)52-47)20-18-36-11-7-34(8-12-36)14-16-38-25-29-50-30-26-38;1-4(2)3-5/h5-12,21-30H,3-4,31-32H2,1-2H3,(H,51,57)(H,52,58);3H,1-2H3.
What are the key properties of diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide?
diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide has a molecular weight of 863.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide is sourced from PubChem (CID 139197351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).