12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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

C76H76N2 — CID 164809373

About 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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(2-phenylpropan-2-yl)-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 164809373) has the molecular formula C76H76N2 and a molecular weight of 1017.46 g/mol. Its IUPAC name is 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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(2-phenylpropan-2-yl)-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: 164809373
• Molecular Formula: C76H76N2
• Molecular Weight: 1017.46 g/mol
• Exact Mass: 1016.60
• IUPAC Name: 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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)(C)c7ccccc7)ccc6n6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c(c7c8cc(C(C)(C)c9ccccc9)ccc8n(c3c2)c74)c56)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H76N2/c1-71(2,3)53-35-47(36-54(41-53)72(4,5)6)45-27-31-57-63(39-45)77-61-33-29-51(75(13,14)49-23-19-17-20-24-49)43-59(61)68-66-58-32-28-46(48-37-55(73(7,8)9)42-56(38-48)74(10,11)12)40-64(58)78-62-34-30-52(76(15,16)50-25-21-18-22-26-50)44-60(62)67(70(66)78)65(57)69(68)77/h17-44H,1-16H3
• InChIKey: PSYGUQVFADJWMB-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.46
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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(2-phenylpropan-2-yl)-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 164809373) is 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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(2-phenylpropan-2-yl)-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(2-phenylpropan-2-yl)-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)(C)c7ccccc7)ccc6n6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c(c7c8cc(C(C)(C)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(2-phenylpropan-2-yl)-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 PSYGUQVFADJWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76N2/c1-71(2,3)53-35-47(36-54(41-53)72(4,5)6)45-27-31-57-63(39-45)77-61-33-29-51(75(13,14)49-23-19-17-20-24-49)43-59(61)68-66-58-32-28-46(48-37-55(73(7,8)9)42-56(38-48)74(10,11)12)40-64(58)78-62-34-30-52(76(15,16)50-25-21-18-22-26-50)44-60(62)67(70(66)78)65(57)69(68)77/h17-44H,1-16H3.

What are the key properties of 12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-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(2-phenylpropan-2-yl)-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 1017.46 g/mol, XLogP of 21.16, 6 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(2-phenylpropan-2-yl)-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 164809373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).