57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne

C72H44 — CID 101404037

About 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne

57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne (PubChem CID 101404037) has the molecular formula C72H44 and a molecular weight of 909.14 g/mol. Its IUPAC name is 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne.

Molecular Properties

• Compound Name: 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne
• PubChem CID: 101404037
• Molecular Formula: C72H44
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.34
• IUPAC Name: 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne
• SMILES: C(#Cc1c2cccc1c1ccc(cc1)c1cccc(c#cc3cccc(c3)c3ccc(cc3)c3cccc(c3)c3ccc(cc3)c3cccc(c#cc4cccc(c4)c4ccc2cc4)c3)c1)c1ccccc1
• InChI: InChI=1S/C72H44/c1-2-10-51(11-3-1)28-45-72-70-22-9-23-71(72)63-43-39-59(40-44-63)67-19-7-15-55(49-67)27-25-53-13-5-17-65(47-53)57-31-35-61(36-32-57)69-21-8-20-68(50-69)60-33-29-56(30-34-60)64-16-4-12-52(46-64)24-26-54-14-6-18-66(48-54)58-37-41-62(70)42-38-58/h1-23,29-44,46-50H
• InChIKey: RMHRKAYZOVOXAL-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 0.00 Ų
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne?

The IUPAC name of 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne (CID 101404037) is 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne.

What is the SMILES notation for 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne?

The canonical SMILES for 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne is C(#Cc1c2cccc1c1ccc(cc1)c1cccc(c#cc3cccc(c3)c3ccc(cc3)c3cccc(c3)c3ccc(cc3)c3cccc(c#cc4cccc(c4)c4ccc2cc4)c3)c1)c1ccccc1.

What is the InChIKey of 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne?

The InChIKey is RMHRKAYZOVOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44/c1-2-10-51(11-3-1)28-45-72-70-22-9-23-71(72)63-43-39-59(40-44-63)67-19-7-15-55(49-67)27-25-53-13-5-17-65(47-53)57-31-35-61(36-32-57)69-21-8-20-68(50-69)60-33-29-56(30-34-60)64-16-4-12-52(46-64)24-26-54-14-6-18-66(48-54)58-37-41-62(70)42-38-58/h1-23,29-44,46-50H.

What are the key properties of 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne?

57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne has a molecular weight of 909.14 g/mol, XLogP of 18.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 57-(2-phenylethynyl)undecacyclo[46.2.2.27,10.223,26.232,35.12,6.111,15.118,22.127,31.136,40.143,47]tetrahexaconta-1(50),2(64),3,5,7(63),8,10(62),11,13,15(61),18(60),19,21,23(59),24,26(58),27,29,31(57),32,34,36,38,40(54),43(53),44,46,48,51,55-triacontaen-16,41-diyne is sourced from PubChem (CID 101404037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).