5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

C100H136O4 — CID 102487465

About 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (PubChem CID 102487465) has the molecular formula C100H136O4 and a molecular weight of 1402.18 g/mol. Its IUPAC name is 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

Molecular Properties

• Compound Name: 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
• PubChem CID: 102487465
• Molecular Formula: C100H136O4
• Molecular Weight: 1402.18 g/mol
• Exact Mass: 1401.04
• IUPAC Name: 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
• SMILES: CCCCCCCCCCCCOc1cc(C#Cc2cc3ccc2CCc2ccc(c(C#Cc4cc(OCCCCCCCCCCCC)c(C#Cc5cc(C)ccc5C)cc4OCCCCCCCCCCCC)c2)CC3)c(OCCCCCCCCCCCC)cc1C#Cc1cc(C)ccc1C
• InChI: InChI=1S/C100H136O4/c1-9-13-17-21-25-29-33-37-41-45-69-101-97-79-95(99(103-71-47-43-39-35-31-27-23-19-15-11-3)77-93(97)65-61-89-73-81(5)49-51-83(89)7)67-63-91-75-85-53-57-87(91)59-55-86-54-58-88(60-56-85)92(76-86)64-68-96-80-98(102-70-46-42-38-34-30-26-22-18-14-10-2)94(66-62-90-74-82(6)50-52-84(90)8)78-100(96)104-72-48-44-40-36-32-28-24-20-16-12-4/h49-54,57-58,73-80H,9-48,55-56,59-60,69-72H2,1-8H3
• InChIKey: KNRXGOSFWDBRPA-UHFFFAOYSA-N
• XLogP: 27.60
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1402.18
LogP ≤ 5	27.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?

The IUPAC name of 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (CID 102487465) is 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

What is the SMILES notation for 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?

The canonical SMILES for 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is CCCCCCCCCCCCOc1cc(C#Cc2cc3ccc2CCc2ccc(c(C#Cc4cc(OCCCCCCCCCCCC)c(C#Cc5cc(C)ccc5C)cc4OCCCCCCCCCCCC)c2)CC3)c(OCCCCCCCCCCCC)cc1C#Cc1cc(C)ccc1C.

What is the InChIKey of 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?

The InChIKey is KNRXGOSFWDBRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H136O4/c1-9-13-17-21-25-29-33-37-41-45-69-101-97-79-95(99(103-71-47-43-39-35-31-27-23-19-15-11-3)77-93(97)65-61-89-73-81(5)49-51-83(89)7)67-63-91-75-85-53-57-87(91)59-55-86-54-58-88(60-56-85)92(76-86)64-68-96-80-98(102-70-46-42-38-34-30-26-22-18-14-10-2)94(66-62-90-74-82(6)50-52-84(90)8)78-100(96)104-72-48-44-40-36-32-28-24-20-16-12-4/h49-54,57-58,73-80H,9-48,55-56,59-60,69-72H2,1-8H3.

What are the key properties of 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?

5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene has a molecular weight of 1402.18 g/mol, XLogP of 27.60, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-bis[2-[4-[2-(2,5-dimethylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is sourced from PubChem (CID 102487465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).