5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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

C78H80N2 — CID 164809537

About 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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

5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 164809537) has the molecular formula C78H80N2 and a molecular weight of 1045.51 g/mol. Its IUPAC name is 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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: 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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: 164809537
• Molecular Formula: C78H80N2
• Molecular Weight: 1045.51 g/mol
• Exact Mass: 1044.63
• IUPAC Name: 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4n4c5ccc(-c6c(C(C)C)cccc6C(C)C)cc5c(c5c6ccc(-c7c(C(C)C)cccc7C(C)C)cc6n2c15)c34
• InChI: InChI=1S/C78H80N2/c1-41(2)53-21-17-22-54(42(3)4)69(53)49-31-35-65-63(37-49)75-73-61-33-29-52(72-59(47(13)14)27-20-28-60(72)48(15)16)40-68(61)80-66-36-32-50(70-55(43(5)6)23-18-24-56(70)44(7)8)38-64(66)76(78(73)80)74-62-34-30-51(39-67(62)79(65)77(74)75)71-57(45(9)10)25-19-26-58(71)46(11)12/h17-48H,1-16H3
• InChIKey: CDRJDFRTONMLNF-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.51
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 164809537) is 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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)c1cccc(C(C)C)c1-c1ccc2c(c1)c1c3c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4n4c5ccc(-c6c(C(C)C)cccc6C(C)C)cc5c(c5c6ccc(-c7c(C(C)C)cccc7C(C)C)cc6n2c15)c34.

What is the InChIKey of 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 CDRJDFRTONMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H80N2/c1-41(2)53-21-17-22-54(42(3)4)69(53)49-31-35-65-63(37-49)75-73-61-33-29-52(72-59(47(13)14)27-20-28-60(72)48(15)16)40-68(61)80-66-36-32-50(70-55(43(5)6)23-18-24-56(70)44(7)8)38-64(66)76(78(73)80)74-62-34-30-51(39-67(62)79(65)77(74)75)71-57(45(9)10)25-19-26-58(71)46(11)12/h17-48H,1-16H3.

What are the key properties of 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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?

5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 1045.51 g/mol, XLogP of 23.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-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 164809537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).