methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate

C38H30N8O2 — CID 102206394

About methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate

methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate (PubChem CID 102206394) has the molecular formula C38H30N8O2 and a molecular weight of 630.71 g/mol. Its IUPAC name is methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate
• PubChem CID: 102206394
• Molecular Formula: C38H30N8O2
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.25
• IUPAC Name: methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(=C(C#N)C#N)C5)C(CC(=O)OC)=C4C)c(C)c3C=C(C#N)C#N
• InChI: InChI=1S/C38H30N8O2/c1-7-24-18(2)30-12-34-25(8-22(14-39)15-40)19(3)29(44-34)11-31-20(4)26(10-35(47)48-6)37(45-31)28-9-27(23(16-41)17-42)36-21(5)32(46-38(28)36)13-33(24)43-30/h8,11-13,43-44H,7,9-10H2,1-6H3/b29-11-,30-12-,31-11-,32-13-,33-13-,34-12-,37-28-
• InChIKey: KEACHTMUTXCXHG-CKRBZRBYSA-N
• XLogP: 7.25
• TPSA: 178.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate?

The IUPAC name of methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate (CID 102206394) is methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate.

What is the SMILES notation for methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate?

The canonical SMILES for methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate is CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(=C(C#N)C#N)C5)C(CC(=O)OC)=C4C)c(C)c3C=C(C#N)C#N.

What is the InChIKey of methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate?

The InChIKey is KEACHTMUTXCXHG-CKRBZRBYSA-N. The full InChI is InChI=1S/C38H30N8O2/c1-7-24-18(2)30-12-34-25(8-22(14-39)15-40)19(3)29(44-34)11-31-20(4)26(10-35(47)48-6)37(45-31)28-9-27(23(16-41)17-42)36-21(5)32(46-38(28)36)13-33(24)43-30/h8,11-13,43-44H,7,9-10H2,1-6H3/b29-11-,30-12-,31-11-,32-13-,33-13-,34-12-,37-28-.

What are the key properties of methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate?

methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate has a molecular weight of 630.71 g/mol, XLogP of 7.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-22-yl]acetate is sourced from PubChem (CID 102206394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).