5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene

C36H39N3 — CID 54590473

About 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene

5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene (PubChem CID 54590473) has the molecular formula C36H39N3 and a molecular weight of 513.73 g/mol. Its IUPAC name is 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
• PubChem CID: 54590473
• Molecular Formula: C36H39N3
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.31
• IUPAC Name: 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
• SMILES: CCC1=C(C)c2cc3cc(cc4c(C)c(CC)c(cc5[nH]c(cc1n2)c(CC)c5CC)n4C)-c1ccccc1-3
• InChI: InChI=1S/C36H39N3/c1-8-25-21(5)31-17-23-16-24(30-15-13-12-14-29(23)30)18-35-22(6)26(9-2)36(39(35)7)20-34-28(11-4)27(10-3)33(38-34)19-32(25)37-31/h12-20,38H,8-11H2,1-7H3/b23-17+,24-18+,31-17-,32-19-,33-19-,34-20-,35-18-,36-20-
• InChIKey: YUOXMQZDXBIQPG-GPMWAIIHSA-N
• XLogP: 9.60
• TPSA: 33.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?

The IUPAC name of 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene (CID 54590473) is 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene.

What is the SMILES notation for 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?

The canonical SMILES for 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene is CCC1=C(C)c2cc3cc(cc4c(C)c(CC)c(cc5[nH]c(cc1n2)c(CC)c5CC)n4C)-c1ccccc1-3.

What is the InChIKey of 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?

The InChIKey is YUOXMQZDXBIQPG-GPMWAIIHSA-N. The full InChI is InChI=1S/C36H39N3/c1-8-25-21(5)31-17-23-16-24(30-15-13-12-14-29(23)30)18-35-22(6)26(9-2)36(39(35)7)20-34-28(11-4)27(10-3)33(38-34)19-32(25)37-31/h12-20,38H,8-11H2,1-7H3/b23-17+,24-18+,31-17-,32-19-,33-19-,34-20-,35-18-,36-20-.

What are the key properties of 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene?

5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene has a molecular weight of 513.73 g/mol, XLogP of 9.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9,10,14-tetraethyl-4,15,28-trimethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaene is sourced from PubChem (CID 54590473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).