12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene

C86H80N2 — CID 164809578

About 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene

12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene (PubChem CID 164809578) has the molecular formula C86H80N2 and a molecular weight of 1141.60 g/mol. Its IUPAC name is 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene.

Molecular Properties

• Compound Name: 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
• PubChem CID: 164809578
• Molecular Formula: C86H80N2
• Molecular Weight: 1141.60 g/mol
• Exact Mass: 1140.63
• IUPAC Name: 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c4c5c6cc(C(C)(c7ccccc7)c7ccccc7)ccc6n6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c(c7c8cc(C(C)(c9ccccc9)c9ccccc9)ccc8n(c3c2)c74)c56)cc(C(C)(C)C)c1
• InChI: InChI=1S/C86H80N2/c1-81(2,3)63-43-55(44-64(49-63)82(4,5)6)53-35-39-67-73(47-53)87-71-41-37-61(85(13,57-27-19-15-20-28-57)58-29-21-16-22-30-58)51-69(71)78-76-68-40-36-54(56-45-65(83(7,8)9)50-66(46-56)84(10,11)12)48-74(68)88-72-42-38-62(52-70(72)77(80(76)88)75(67)79(78)87)86(14,59-31-23-17-24-32-59)60-33-25-18-26-34-60/h15-52H,1-14H3
• InChIKey: AXNVJSJTDFNYDT-UHFFFAOYSA-N
• XLogP: 23.22
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.60
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?

The IUPAC name of 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene (CID 164809578) is 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene.

What is the SMILES notation for 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?

The canonical SMILES for 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene is CC(C)(C)c1cc(-c2ccc3c4c5c6cc(C(C)(c7ccccc7)c7ccccc7)ccc6n6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c(c7c8cc(C(C)(c9ccccc9)c9ccccc9)ccc8n(c3c2)c74)c56)cc(C(C)(C)C)c1.

What is the InChIKey of 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?

The InChIKey is AXNVJSJTDFNYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N2/c1-81(2,3)63-43-55(44-64(49-63)82(4,5)6)53-35-39-67-73(47-53)87-71-41-37-61(85(13,57-27-19-15-20-28-57)58-29-21-16-22-30-58)51-69(71)78-76-68-40-36-54(56-45-65(83(7,8)9)50-66(46-56)84(10,11)12)48-74(68)88-72-42-38-62(52-70(72)77(80(76)88)75(67)79(78)87)86(14,59-31-23-17-24-32-59)60-33-25-18-26-34-60/h15-52H,1-14H3.

What are the key properties of 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?

12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene has a molecular weight of 1141.60 g/mol, XLogP of 23.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene is sourced from PubChem (CID 164809578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).