hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid

C156H127F3N12O16 — CID 167659844

About hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid

hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid (PubChem CID 167659844) has the molecular formula C156H127F3N12O16 and a molecular weight of 2482.79 g/mol. Its IUPAC name is hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid
• PubChem CID: 167659844
• Molecular Formula: C156H127F3N12O16
• Molecular Weight: 2482.79 g/mol
• Exact Mass: 2480.94
• IUPAC Name: hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid
• SMILES: C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COCCn1c(C2CC23CCN(C(=O)OC(C)(C)C)CC3)nc2ccc(C(=O)OC)cc21.COCCn1c(C2CC23CCNCC3)nc2ccc(C(=O)OC)cc21.COCCn1c(C2CC23CCNCC3)nc2ccc(C(=O)OC)cc21.COCCn1c(C2CC23CCNCC3)nc2ccc(C(=O)OC)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H6.C35H4.C24H33N3O5.3C19H25N3O3.C2HF3O2.2CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-23(2,3)32-22(29)26-10-8-24(9-11-26)15-17(24)20-25-18-7-6-16(21(28)31-5)14-19(18)27(20)12-13-30-4;3*1-24-10-9-22-16-11-13(18(23)25-2)3-4-15(16)21-17(22)14-12-19(14)5-7-20-8-6-19;3-2(4,5)1(6)7;;/h1-2H3;1H,2H3;6-7,14,17H,8-13,15H2,1-5H3;3*3-4,11,14,20H,5-10,12H2,1-2H3;(H,6,7);2*1H4
• InChIKey: GYUOEKVKSBNWGO-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 316.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2482.79
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid?

The IUPAC name of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid (CID 167659844) is hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid.

What is the SMILES notation for hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid?

The canonical SMILES for hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COCCn1c(C2CC23CCN(C(=O)OC(C)(C)C)CC3)nc2ccc(C(=O)OC)cc21.COCCn1c(C2CC23CCNCC3)nc2ccc(C(=O)OC)cc21.COCCn1c(C2CC23CCNCC3)nc2ccc(C(=O)OC)cc21.COCCn1c(C2CC23CCNCC3)nc2ccc(C(=O)OC)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid?

The InChIKey is GYUOEKVKSBNWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6.C35H4.C24H33N3O5.3C19H25N3O3.C2HF3O2.2CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-23(2,3)32-22(29)26-10-8-24(9-11-26)15-17(24)20-25-18-7-6-16(21(28)31-5)14-19(18)27(20)12-13-30-4;3*1-24-10-9-22-16-11-13(18(23)25-2)3-4-15(16)21-17(22)14-12-19(14)5-7-20-8-6-19;3-2(4,5)1(6)7;;/h1-2H3;1H,2H3;6-7,14,17H,8-13,15H2,1-5H3;3*3-4,11,14,20H,5-10,12H2,1-2H3;(H,6,7);2*1H4.

What are the key properties of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid?

hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid has a molecular weight of 2482.79 g/mol, XLogP of 14.64, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;tris(methyl 2-(6-azaspiro[2.5]octan-2-yl)-3-(2-methoxyethyl)benzimidazole-5-carboxylate);methyl 3-(2-methoxyethyl)-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octan-2-yl]benzimidazole-5-carboxylate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167659844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).