10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene

C37H18N4O2+2 — CID 158723847

About 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene

10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene (PubChem CID 158723847) has the molecular formula C37H18N4O2+2 and a molecular weight of 550.58 g/mol. Its IUPAC name is 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene.

Molecular Properties

• Compound Name: 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene
• PubChem CID: 158723847
• Molecular Formula: C37H18N4O2+2
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.14
• IUPAC Name: 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene
• SMILES: c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccccc5n5c6occc6[n+]1c5c24)O3
• InChI: InChI=1S/C37H18N4O2/c1-3-9-23-19(7-1)21-13-15-28-32-30(21)34-38(23)25-11-5-6-12-26(25)40(34)37(32)33-29(43-28)16-14-22-20-8-2-4-10-24(20)39-35(31(22)33)41(37)27-17-18-42-36(27)39/h1-18H/q+2
• InChIKey: IELGQQGRYUJGOG-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 38.95 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene?

The IUPAC name of 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene (CID 158723847) is 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene.

What is the SMILES notation for 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene?

The canonical SMILES for 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene is c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccccc5n5c6occc6[n+]1c5c24)O3.

What is the InChIKey of 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene?

The InChIKey is IELGQQGRYUJGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18N4O2/c1-3-9-23-19(7-1)21-13-15-28-32-30(21)34-38(23)25-11-5-6-12-26(25)40(34)37(32)33-29(43-28)16-14-22-20-8-2-4-10-24(20)39-35(31(22)33)41(37)27-17-18-42-36(27)39/h1-18H/q+2.

What are the key properties of 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene?

10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene has a molecular weight of 550.58 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene is sourced from PubChem (CID 158723847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).