5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene

C43H34N4O+2 — CID 157126695

About 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene

5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene (PubChem CID 157126695) has the molecular formula C43H34N4O+2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene.

Molecular Properties

• Compound Name: 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene
• PubChem CID: 157126695
• Molecular Formula: C43H34N4O+2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.27
• IUPAC Name: 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene
• SMILES: CC(C)(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(ccc4c6ccccc6n(c34)-c3cc(C(C)(C)C)cc-2[n+]31)O5
• InChI: InChI=1S/C43H34N4O/c1-41(2,3)23-19-31-32-20-24(42(4,5)6)22-36-45-30-14-10-8-12-26(30)28-16-18-34-38(40(28)45)43(47(32)36)37-33(48-34)17-15-27-25-11-7-9-13-29(25)44(39(27)37)35(21-23)46(31)43/h7-22H,1-6H3/q+2
• InChIKey: XMUODHVYWAWBCE-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene?

The IUPAC name of 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene (CID 157126695) is 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene.

What is the SMILES notation for 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene?

The canonical SMILES for 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene is CC(C)(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(ccc4c6ccccc6n(c34)-c3cc(C(C)(C)C)cc-2[n+]31)O5.

What is the InChIKey of 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene?

The InChIKey is XMUODHVYWAWBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O/c1-41(2,3)23-19-31-32-20-24(42(4,5)6)22-36-45-30-14-10-8-12-26(30)28-16-18-34-38(40(28)45)43(47(32)36)37-33(48-34)17-15-27-25-11-7-9-13-29(25)44(39(27)37)35(21-23)46(31)43/h7-22H,1-6H3/q+2.

What are the key properties of 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene?

5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene has a molecular weight of 622.77 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-ditert-butyl-24-oxa-13,35-diaza-2,40-diazoniadodecacyclo[18.17.2.11,8.02,7.03,35.013,39.014,19.023,38.025,37.028,36.029,34.012,40]tetraconta-2(7),3,5,8(40),9,11,14,16,18,20(39),21,23(38),25(37),26,28(36),29,31,33-octadecaene is sourced from PubChem (CID 157126695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).