5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene

C52H40N3+3 — CID 89088970

About 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene

5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene (PubChem CID 89088970) has the molecular formula C52H40N3+3 and a molecular weight of 706.91 g/mol. Its IUPAC name is 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene.

Molecular Properties

• Compound Name: 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene
• PubChem CID: 89088970
• Molecular Formula: C52H40N3+3
• Molecular Weight: 706.91 g/mol
• Exact Mass: 706.32
• IUPAC Name: 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene
• SMILES: C[N+]1(C)CC2=C(C1)C1C3C4=c5c6c7c8c(c9c7c7c(c%10c%11c(c%12c%13ccc%14c2c3c2c5c3c6c7c%10c%12c3c%13c%142)C[N+](C)(C)C%11)C2C[N+](C)(C)CC92)C=CC1C48
• InChI: InChI=1S/C52H40N3/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/h7-10,17,23,25,27,31,37H,11-16H2,1-6H3/q+3
• InChIKey: PIDMKKLVNGLCDR-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 0.00 Ų
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.91
LogP ≤ 5	9.25
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 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene?

The IUPAC name of 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene (CID 89088970) is 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene.

What is the SMILES notation for 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene?

The canonical SMILES for 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene is C[N+]1(C)CC2=C(C1)C1C3C4=c5c6c7c8c(c9c7c7c(c%10c%11c(c%12c%13ccc%14c2c3c2c5c3c6c7c%10c%12c3c%13c%142)C[N+](C)(C)C%11)C2C[N+](C)(C)CC92)C=CC1C48.

What is the InChIKey of 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene?

The InChIKey is PIDMKKLVNGLCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N3/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/h7-10,17,23,25,27,31,37H,11-16H2,1-6H3/q+3.

What are the key properties of 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene?

5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene has a molecular weight of 706.91 g/mol, XLogP of 9.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,16,16,23,23-hexamethyl-5,16,23-triazonianonadecacyclo[36.10.1.02,37.03,7.08,36.09,34.012,33.013,31.014,18.019,30.020,28.021,25.026,46.027,44.029,42.032,41.035,40.039,43.045,49]nonatetraconta-1(49),2(37),3(7),10,12(33),13(31),19,21(25),26(46),27,29,32(41),35(40),38,42,44,47-heptadecaene is sourced from PubChem (CID 89088970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).