3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C52H54O2 — CID 101215302

About 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 101215302) has the molecular formula C52H54O2 and a molecular weight of 711.00 g/mol. Its IUPAC name is 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
• PubChem CID: 101215302
• Molecular Formula: C52H54O2
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.41
• IUPAC Name: 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
• SMILES: CCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)c4c3C3c5ccccc5C4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C52H54O2/c1-3-5-7-9-11-17-37-53-43-34-30-41(31-35-43)28-25-39-23-26-40(27-24-39)29-32-42-33-36-48(54-38-18-12-10-8-6-4-2)52-49(42)50-44-19-13-15-21-46(44)51(52)47-22-16-14-20-45(47)50/h13-16,19-24,26-27,30-31,33-36,50-51H,3-12,17-18,37-38H2,1-2H3
• InChIKey: LOCCHSGHECEJFK-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?

The IUPAC name of 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 101215302) is 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

What is the SMILES notation for 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?

The canonical SMILES for 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is CCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)c4c3C3c5ccccc5C4c4ccccc43)cc2)cc1.

What is the InChIKey of 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?

The InChIKey is LOCCHSGHECEJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O2/c1-3-5-7-9-11-17-37-53-43-34-30-41(31-35-43)28-25-39-23-26-40(27-24-39)29-32-42-33-36-48(54-38-18-12-10-8-6-4-2)52-49(42)50-44-19-13-15-21-46(44)51(52)47-22-16-14-20-45(47)50/h13-16,19-24,26-27,30-31,33-36,50-51H,3-12,17-18,37-38H2,1-2H3.

What are the key properties of 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?

3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 711.00 g/mol, XLogP of 12.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 101215302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).