5,10-di(propan-2-yl)-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

C41H30N4O+2 — CID 157126694

About 5,10-di(propan-2-yl)-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-di(propan-2-yl)-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 157126694) has the molecular formula C41H30N4O+2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 5,10-di(propan-2-yl)-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-di(propan-2-yl)-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: 157126694
• Molecular Formula: C41H30N4O+2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.24
• IUPAC Name: 5,10-di(propan-2-yl)-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)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(ccc4c6ccccc6n(c34)-c3cc(C(C)C)cc-2[n+]31)O5
• InChI: InChI=1S/C41H30N4O/c1-21(2)23-17-31-32-18-24(22(3)4)20-36-43-30-12-8-6-10-26(30)28-14-16-34-38(40(28)43)41(45(32)36)37-33(46-34)15-13-27-25-9-5-7-11-29(25)42(39(27)37)35(19-23)44(31)41/h5-22H,1-4H3/q+2
• InChIKey: RURJNONQABLONJ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	8.71
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-di(propan-2-yl)-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-di(propan-2-yl)-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 157126694) is 5,10-di(propan-2-yl)-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-di(propan-2-yl)-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-di(propan-2-yl)-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)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(ccc4c6ccccc6n(c34)-c3cc(C(C)C)cc-2[n+]31)O5.

What is the InChIKey of 5,10-di(propan-2-yl)-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 RURJNONQABLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O/c1-21(2)23-17-31-32-18-24(22(3)4)20-36-43-30-12-8-6-10-26(30)28-14-16-34-38(40(28)43)41(45(32)36)37-33(46-34)15-13-27-25-9-5-7-11-29(25)42(39(27)37)35(19-23)44(31)41/h5-22H,1-4H3/q+2.

What are the key properties of 5,10-di(propan-2-yl)-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-di(propan-2-yl)-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 594.72 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-di(propan-2-yl)-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 157126694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).