11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene

C72H60F8N2 — CID 164809403

About 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene

11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene (PubChem CID 164809403) has the molecular formula C72H60F8N2 and a molecular weight of 1105.27 g/mol. Its IUPAC name is 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene.

Molecular Properties

• Compound Name: 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
• PubChem CID: 164809403
• Molecular Formula: C72H60F8N2
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.46
• IUPAC Name: 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2cccc3c4c5c6ccc(-c7c(F)cccc7C(F)(F)F)cc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8ccc(-c9c(F)cccc9C(F)(F)F)cc8n(c23)c74)c56)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H60F8N2/c1-67(2,3)41-29-39(30-42(35-41)68(4,5)6)45-17-13-19-49-61-59-48-28-26-38(58-52(72(78,79)80)22-16-24-54(58)74)34-56(48)82-64-46(40-31-43(69(7,8)9)36-44(32-40)70(10,11)12)18-14-20-50(64)62(66(59)82)60-47-27-25-37(33-55(47)81(63(45)49)65(60)61)57-51(71(75,76)77)21-15-23-53(57)73/h13-36H,1-12H3
• InChIKey: JVQHVWAYJGAICU-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?

The IUPAC name of 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene (CID 164809403) is 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene.

What is the SMILES notation for 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?

The canonical SMILES for 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene is CC(C)(C)c1cc(-c2cccc3c4c5c6ccc(-c7c(F)cccc7C(F)(F)F)cc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8ccc(-c9c(F)cccc9C(F)(F)F)cc8n(c23)c74)c56)cc(C(C)(C)C)c1.

What is the InChIKey of 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?

The InChIKey is JVQHVWAYJGAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60F8N2/c1-67(2,3)41-29-39(30-42(35-41)68(4,5)6)45-17-13-19-49-61-59-48-28-26-38(58-52(72(78,79)80)22-16-24-54(58)74)34-56(48)82-64-46(40-31-43(69(7,8)9)36-44(32-40)70(10,11)12)18-14-20-50(64)62(66(59)82)60-47-27-25-37(33-55(47)81(63(45)49)65(60)61)57-51(71(75,76)77)21-15-23-53(57)73/h13-36H,1-12H3.

What are the key properties of 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?

11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene has a molecular weight of 1105.27 g/mol, XLogP of 22.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,26-bis(3,5-ditert-butylphenyl)-6,21-bis[2-fluoro-6-(trifluoromethyl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene is sourced from PubChem (CID 164809403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).