4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene

C37H26N5+ — CID 159592187

About 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene

4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene (PubChem CID 159592187) has the molecular formula C37H26N5+ and a molecular weight of 540.65 g/mol. Its IUPAC name is 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene.

Molecular Properties

• Compound Name: 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene
• PubChem CID: 159592187
• Molecular Formula: C37H26N5+
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene
• SMILES: CN1C=CN2c3cccc4c3C3(c5c6c(cc7c8cccc9c8n(c57)-c5c(ccc[n+]53)C9(C)C)c3ccccc3n6-4)C12
• InChI: InChI=1S/C37H26N5/c1-36(2)24-11-6-10-21-23-19-22-20-9-4-5-13-26(20)41-28-15-7-14-27-29(28)37(35-38(3)17-18-39(27)35)30(32(22)41)33(23)42(31(21)24)34-25(36)12-8-16-40(34)37/h4-19,35H,1-3H3/q+1
• InChIKey: UMGFCGJGBNFRMQ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 20.22 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene?

The IUPAC name of 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene (CID 159592187) is 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene.

What is the SMILES notation for 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene?

The canonical SMILES for 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene is CN1C=CN2c3cccc4c3C3(c5c6c(cc7c8cccc9c8n(c57)-c5c(ccc[n+]53)C9(C)C)c3ccccc3n6-4)C12.

What is the InChIKey of 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene?

The InChIKey is UMGFCGJGBNFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N5/c1-36(2)24-11-6-10-21-23-19-22-20-9-4-5-13-26(20)41-28-15-7-14-27-29(28)37(35-38(3)17-18-39(27)35)30(32(22)41)33(23)42(31(21)24)34-25(36)12-8-16-40(34)37/h4-19,35H,1-3H3/q+1.

What are the key properties of 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene?

4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene has a molecular weight of 540.65 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene is sourced from PubChem (CID 159592187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).