7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone

C80H92N2O4Si2 — CID 177390106

About 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone

7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone (PubChem CID 177390106) has the molecular formula C80H92N2O4Si2 and a molecular weight of 1201.80 g/mol. Its IUPAC name is 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone.

Molecular Properties

• Compound Name: 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
• PubChem CID: 177390106
• Molecular Formula: C80H92N2O4Si2
• Molecular Weight: 1201.80 g/mol
• Exact Mass: 1200.66
• IUPAC Name: 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
• SMILES: CCCCCCCCn1c(=O)c2cc3c(C#Cc4ccccc4C#Cc4c5ccccc5c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5ccccc45)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc2c1=O
• InChI: InChI=1S/C80H92N2O4Si2/c1-15-17-19-21-23-31-45-81-77(83)73-49-69-66(42-40-60-34-26-25-33-59(60)39-41-65-61-35-27-29-37-63(61)67(64-38-30-28-36-62(64)65)43-47-87(53(3)4,54(5)6)55(7)8)70-50-74-76(80(86)82(78(74)84)46-32-24-22-20-18-16-2)52-72(70)68(71(69)51-75(73)79(81)85)44-48-88(56(9)10,57(11)12)58(13)14/h25-30,33-38,49-58H,15-24,31-32,45-46H2,1-14H3
• InChIKey: SQBVYAHUWRGLIE-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 78.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.80
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?

The IUPAC name of 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone (CID 177390106) is 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone.

What is the SMILES notation for 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?

The canonical SMILES for 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone is CCCCCCCCn1c(=O)c2cc3c(C#Cc4ccccc4C#Cc4c5ccccc5c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5ccccc45)c4cc5c(=O)n(CCCCCCCC)c(=O)c5cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc2c1=O.

What is the InChIKey of 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?

The InChIKey is SQBVYAHUWRGLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H92N2O4Si2/c1-15-17-19-21-23-31-45-81-77(83)73-49-69-66(42-40-60-34-26-25-33-59(60)39-41-65-61-35-27-29-37-63(61)67(64-38-30-28-36-62(64)65)43-47-87(53(3)4,54(5)6)55(7)8)70-50-74-76(80(86)82(78(74)84)46-32-24-22-20-18-16-2)52-72(70)68(71(69)51-75(73)79(81)85)44-48-88(56(9)10,57(11)12)58(13)14/h25-30,33-38,49-58H,15-24,31-32,45-46H2,1-14H3.

What are the key properties of 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone?

7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone has a molecular weight of 1201.80 g/mol, XLogP of 19.18, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone is sourced from PubChem (CID 177390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).