31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene

C47H24N4O+2 — CID 159154074

About 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene

31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene (PubChem CID 159154074) has the molecular formula C47H24N4O+2 and a molecular weight of 660.74 g/mol. Its IUPAC name is 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene.

Molecular Properties

• Compound Name: 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene
• PubChem CID: 159154074
• Molecular Formula: C47H24N4O+2
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.19
• IUPAC Name: 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene
• SMILES: c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5c6ccccc6c6cccc7ccc8c9ccc[n+]1c9n(c23)c8c5c76)O4
• InChI: InChI=1S/C47H24N4O/c1-2-12-29-26(10-1)28-13-7-9-25-17-18-31-32-14-8-24-49-46(32)51-43(31)40(38(25)28)39(29)33-20-22-36-42(45(33)51)47(49)41-35(52-36)21-19-30-27-11-3-4-15-34(27)50(44(30)41)37-16-5-6-23-48(37)47/h1-24H/q+2
• InChIKey: WIDDCMDSOVSPNP-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 26.33 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	10.00
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 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene?

The IUPAC name of 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene (CID 159154074) is 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene.

What is the SMILES notation for 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene?

The canonical SMILES for 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene is c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5c6ccccc6c6cccc7ccc8c9ccc[n+]1c9n(c23)c8c5c76)O4.

What is the InChIKey of 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene?

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

What are the key properties of 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene?

31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene has a molecular weight of 660.74 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene is sourced from PubChem (CID 159154074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).