11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene

C52H38N3+3 — CID 59411718

About 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene

11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene (PubChem CID 59411718) has the molecular formula C52H38N3+3 and a molecular weight of 704.90 g/mol. Its IUPAC name is 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene.

Molecular Properties

• Compound Name: 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene
• PubChem CID: 59411718
• Molecular Formula: C52H38N3+3
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.30
• IUPAC Name: 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene
• SMILES: C[N+]1(C)Cc2c3c4c5c6c7c8c9c(c%10c8c8c(c%11c%12c(c%13c%14ccc%15c(c2C1)c4c1c%15c%14c2c%13c%11c8c7c2c61)C[N+](C)(C)C%12)C1C[N+](C)(C)CC%101)C=CC3C95
• InChI: InChI=1S/C52H38N3/c1-53(2)11-21-22(12-53)28-18-8-10-20-30-24-14-55(5,6)16-26(24)36-35-25-15-54(3,4)13-23(25)29-19-9-7-17-27(21)37-38(28)42-32(18)34(20)44-40(30)46(36)47-45(35)39(29)43-33(19)31(17)41(37)48-49(42)51(44)52(47)50(43)48/h7-10,17,23,25,31H,11-16H2,1-6H3/q+3
• InChIKey: DPPNFCFQCVUKGA-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 0.00 Ų
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene?

The IUPAC name of 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene (CID 59411718) is 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene.

What is the SMILES notation for 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene?

The canonical SMILES for 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene is C[N+]1(C)Cc2c3c4c5c6c7c8c9c(c%10c8c8c(c%11c%12c(c%13c%14ccc%15c(c2C1)c4c1c%15c%14c2c%13c%11c8c7c2c61)C[N+](C)(C)C%12)C1C[N+](C)(C)CC%101)C=CC3C95.

What is the InChIKey of 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene?

The InChIKey is DPPNFCFQCVUKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N3/c1-53(2)11-21-22(12-53)28-18-8-10-20-30-24-14-55(5,6)16-26(24)36-35-25-15-54(3,4)13-23(25)29-19-9-7-17-27(21)37-38(28)42-32(18)34(20)44-40(30)46(36)47-45(35)39(29)43-33(19)31(17)41(37)48-49(42)51(44)52(47)50(43)48/h7-10,17,23,25,31H,11-16H2,1-6H3/q+3.

What are the key properties of 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene?

11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene has a molecular weight of 704.90 g/mol, XLogP of 10.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11,21,21,45,45-hexamethyl-11,21,45-triazonianonadecacyclo[37.9.1.04,8.05,49.06,37.07,15.09,13.014,18.016,36.017,25.019,23.024,28.026,35.027,32.031,42.033,41.034,38.040,48.043,47]nonatetraconta-1(48),2,4(8),5(49),6,9(13),14(18),15,17(25),24(28),26,29,33,35,37,39,41,43(47)-octadecaene is sourced from PubChem (CID 59411718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).