26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene

C45H23N3O+2 — CID 160534384

About 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene

26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene (PubChem CID 160534384) has the molecular formula C45H23N3O+2 and a molecular weight of 621.70 g/mol. Its IUPAC name is 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene.

Molecular Properties

• Compound Name: 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene
• PubChem CID: 160534384
• Molecular Formula: C45H23N3O+2
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.18
• IUPAC Name: 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene
• SMILES: c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5cc6cccc7c8cccc9cccc(c98)c(c67)c5n5c6ccccc6[n+]1c5c34)O2
• InChI: InChI=1S/C45H23N3O/c1-2-18-34-33(17-1)47-43-31(23-25-11-7-13-27-26-12-5-9-24-10-6-15-30(37(24)26)39(43)38(25)27)28-20-21-36-42-40(28)44(47)48(34)45(42)41-29(14-8-19-35(41)49-36)32-16-3-4-22-46(32)45/h1-23H/q+2
• InChIKey: UORIHBJVWACIBZ-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 21.40 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene?

The IUPAC name of 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene (CID 160534384) is 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene.

What is the SMILES notation for 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene?

The canonical SMILES for 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene is c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5cc6cccc7c8cccc9cccc(c98)c(c67)c5n5c6ccccc6[n+]1c5c34)O2.

What is the InChIKey of 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene?

The InChIKey is UORIHBJVWACIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N3O/c1-2-18-34-33(17-1)47-43-31(23-25-11-7-13-27-26-12-5-9-24-10-6-15-30(37(24)26)39(43)38(25)27)28-20-21-36-42-40(28)44(47)48(34)45(42)41-29(14-8-19-35(41)49-36)32-16-3-4-22-46(32)45/h1-23H/q+2.

What are the key properties of 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene?

26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene has a molecular weight of 621.70 g/mol, XLogP of 9.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene is sourced from PubChem (CID 160534384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).