4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene

C30H31N5 — CID 59006232

About 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene

4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene (PubChem CID 59006232) has the molecular formula C30H31N5 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene
• PubChem CID: 59006232
• Molecular Formula: C30H31N5
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.26
• IUPAC Name: 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene
• SMILES: CC1=C(C)c2cc3nc(cc4[nH]c(cnc5cc(C)c(C)cc5ncc1n2)c(C)c4C)C(C)=C3C
• InChI: InChI=1S/C30H31N5/c1-15-9-27-28(10-16(15)2)32-14-30-22(8)20(6)26(35-30)12-24-18(4)17(3)23(33-24)11-25-19(5)21(7)29(34-25)13-31-27/h9-14,34H,1-8H3/b23-11-,24-12-,25-11-,26-12-,29-13-,30-14-,31-13+,31-27+,32-14+,32-28+
• InChIKey: NMXULNDTEQAXES-UVSTYZNYSA-N
• XLogP: 7.47
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene?

The IUPAC name of 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene (CID 59006232) is 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene.

What is the SMILES notation for 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene?

The canonical SMILES for 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene is CC1=C(C)c2cc3nc(cc4[nH]c(cnc5cc(C)c(C)cc5ncc1n2)c(C)c4C)C(C)=C3C.

What is the InChIKey of 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene?

The InChIKey is NMXULNDTEQAXES-UVSTYZNYSA-N. The full InChI is InChI=1S/C30H31N5/c1-15-9-27-28(10-16(15)2)32-14-30-22(8)20(6)26(35-30)12-24-18(4)17(3)23(33-24)11-25-19(5)21(7)29(34-25)13-31-27/h9-14,34H,1-8H3/b23-11-,24-12-,25-11-,26-12-,29-13-,30-14-,31-13+,31-27+,32-14+,32-28+.

What are the key properties of 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene?

4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene has a molecular weight of 461.61 g/mol, XLogP of 7.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,9,10,16,17,23,24-octamethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene is sourced from PubChem (CID 59006232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).