7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne

C104H124O4 — CID 101133141

About 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne

7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne (PubChem CID 101133141) has the molecular formula C104H124O4 and a molecular weight of 1438.13 g/mol. Its IUPAC name is 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne.

Molecular Properties

• Compound Name: 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne
• PubChem CID: 101133141
• Molecular Formula: C104H124O4
• Molecular Weight: 1438.13 g/mol
• Exact Mass: 1436.95
• IUPAC Name: 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne
• SMILES: CCCCCCCCOc1cc2c(cc1OCCCCCCCC)=C=C=C=C=c1c(CCCCCC)c3c(c(CCCCCC)c1=C=C=C=C=2)C#CC#Cc1c(c(CCCCCC)c2c(c1CCCCCC)=C=C=C=C=c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1=C=C=C=C=2)C#CC#C3
• InChI: InChI=1S/C104H124O4/c1-9-17-25-33-37-57-77-105-101-81-85-61-45-49-69-93-89(65-41-29-21-13-5)97-73-53-54-75-99-91(67-43-31-23-15-7)95-71-51-47-63-87-83-103(107-79-59-39-35-27-19-11-3)104(108-80-60-40-36-28-20-12-4)84-88(87)64-48-52-72-96(95)92(68-44-32-24-16-8)100(99)76-56-55-74-98(97)90(66-42-30-22-14-6)94(93)70-50-46-62-86(85)82-102(101)106-78-58-38-34-26-18-10-2/h81-84H,9-44,57-60,65-68,77-80H2,1-8H3
• InChIKey: QBABEVZGFOBZGF-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 52
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.13
LogP ≤ 5	20.18
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 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne?

The IUPAC name of 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne (CID 101133141) is 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne.

What is the SMILES notation for 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne?

The canonical SMILES for 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)=C=C=C=C=c1c(CCCCCC)c3c(c(CCCCCC)c1=C=C=C=C=2)C#CC#Cc1c(c(CCCCCC)c2c(c1CCCCCC)=C=C=C=C=c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1=C=C=C=C=2)C#CC#C3.

What is the InChIKey of 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne?

The InChIKey is QBABEVZGFOBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H124O4/c1-9-17-25-33-37-57-77-105-101-81-85-61-45-49-69-93-89(65-41-29-21-13-5)97-73-53-54-75-99-91(67-43-31-23-15-7)95-71-51-47-63-87-83-103(107-79-59-39-35-27-19-11-3)104(108-80-60-40-36-28-20-12-4)84-88(87)64-48-52-72-96(95)92(68-44-32-24-16-8)100(99)76-56-55-74-98(97)90(66-42-30-22-14-6)94(93)70-50-46-62-86(85)82-102(101)106-78-58-38-34-26-18-10-2/h81-84H,9-44,57-60,65-68,77-80H2,1-8H3.

What are the key properties of 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne?

7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne has a molecular weight of 1438.13 g/mol, XLogP of 20.18, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,24,31,48-tetrahexyl-15,16,39,40-tetraoctoxyheptacyclo[28.18.0.06,25.08,23.013,18.032,47.037,42]octatetraconta-1(48),6,8,9,10,11,12,14,16,18,19,20,21,22,24,30,32,33,34,35,36,38,40,42,43,44,45,46-octacosaen-2,4,26,28-tetrayne is sourced from PubChem (CID 101133141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).