2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene

C31H27N3 — CID 134560769

About 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene

2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene (PubChem CID 134560769) has the molecular formula C31H27N3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene.

Molecular Properties

• Compound Name: 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene
• PubChem CID: 134560769
• Molecular Formula: C31H27N3
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.22
• IUPAC Name: 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene
• SMILES: CC1(C)c2ccccc2Nc2cc3c(cc21)C1(C)c2ccc4c(c21)N3c1ncccc1C4(C)C
• InChI: InChI=1S/C31H27N3/c1-29(2)17-9-6-7-11-23(17)33-24-16-25-22(15-21(24)29)31(5)18-12-13-19-27(26(18)31)34(25)28-20(30(19,3)4)10-8-14-32-28/h6-16,33H,1-5H3
• InChIKey: YCSNXWRIMLEURP-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 28.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene?

The IUPAC name of 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene (CID 134560769) is 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene.

What is the SMILES notation for 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene?

The canonical SMILES for 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene is CC1(C)c2ccccc2Nc2cc3c(cc21)C1(C)c2ccc4c(c21)N3c1ncccc1C4(C)C.

What is the InChIKey of 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene?

The InChIKey is YCSNXWRIMLEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3/c1-29(2)17-9-6-7-11-23(17)33-24-16-25-22(15-21(24)29)31(5)18-12-13-19-27(26(18)31)34(25)28-20(30(19,3)4)10-8-14-32-28/h6-16,33H,1-5H3.

What are the key properties of 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene?

2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene has a molecular weight of 441.58 g/mol, XLogP of 7.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene is sourced from PubChem (CID 134560769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).