28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene

C47H24N4O+2 — CID 158922740

About 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene

28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene (PubChem CID 158922740) has the molecular formula C47H24N4O+2 and a molecular weight of 660.74 g/mol. Its IUPAC name is 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene.

Molecular Properties

• Compound Name: 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene
• PubChem CID: 158922740
• Molecular Formula: C47H24N4O+2
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.19
• IUPAC Name: 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene
• SMILES: c1ccc2c(c1)ccc1c2c2ccc3[n+]4c2c2c(c5ccccc5n12)C41c2c4ccccc4n4c5ccc6ccccc6c5c5ccc([n+]1c5c24)O3
• InChI: InChI=1S/C47H24N4O/c1-3-11-27-25(9-1)17-21-35-39(27)31-19-23-37-50-43(31)45-41(29-13-5-7-15-33(29)48(35)45)47(50)42-30-14-6-8-16-34(30)49-36-22-18-26-10-2-4-12-28(26)40(36)32-20-24-38(52-37)51(47)44(32)46(42)49/h1-24H/q+2
• InChIKey: SSBACTMECGKVDK-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 25.81 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene?

The IUPAC name of 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene (CID 158922740) is 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene.

What is the SMILES notation for 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene?

The canonical SMILES for 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene is c1ccc2c(c1)ccc1c2c2ccc3[n+]4c2c2c(c5ccccc5n12)C41c2c4ccccc4n4c5ccc6ccccc6c5c5ccc([n+]1c5c24)O3.

What is the InChIKey of 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene?

The InChIKey is SSBACTMECGKVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24N4O/c1-3-11-27-25(9-1)17-21-35-39(27)31-19-23-37-50-43(31)45-41(29-13-5-7-15-33(29)48(35)45)47(50)42-30-14-6-8-16-34(30)49-36-22-18-26-10-2-4-12-28(26)40(36)32-20-24-38(52-37)51(47)44(32)46(42)49/h1-24H/q+2.

What are the key properties of 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene?

28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene has a molecular weight of 660.74 g/mol, XLogP of 10.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-oxa-13,43-diaza-1,3-diazoniapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,13.07,12.014,23.017,22.032,52.033,42.034,39.043,51.044,49]dopentaconta-1(29),3(27),4(24),5,7,9,11,14(23),15,17,19,21,25,30,32(52),33(42),34,36,38,40,44,46,48,50-tetracosaene is sourced from PubChem (CID 158922740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).