12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile

C55H27N3O2 — CID 164528820

About 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile

12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile (PubChem CID 164528820) has the molecular formula C55H27N3O2 and a molecular weight of 761.84 g/mol. Its IUPAC name is 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile.

Molecular Properties

• Compound Name: 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
• PubChem CID: 164528820
• Molecular Formula: C55H27N3O2
• Molecular Weight: 761.84 g/mol
• Exact Mass: 761.21
• IUPAC Name: 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3oc(=O)c4ccccc4c3c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C55H27N3O2/c56-24-26-21-39-48(51-42(26)44-28-11-1-5-15-32(28)46(51)33-16-6-2-12-29(33)44)38-23-41-49(36-19-9-10-20-37(36)55(59)60-41)53-50-40(58(39)54(38)53)22-27(25-57)43-45-30-13-3-7-17-34(30)47(52(43)50)35-18-8-4-14-31(35)45/h1-23,44-47H
• InChIKey: AKEQREHLUCEZHS-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 82.20 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.84
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

The IUPAC name of 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile (CID 164528820) is 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile.

What is the SMILES notation for 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

The canonical SMILES for 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3oc(=O)c4ccccc4c3c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

The InChIKey is AKEQREHLUCEZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H27N3O2/c56-24-26-21-39-48(51-42(26)44-28-11-1-5-15-32(28)46(51)33-16-6-2-12-29(33)44)38-23-41-49(36-19-9-10-20-37(36)55(59)60-41)53-50-40(58(39)54(38)53)22-27(25-57)43-45-30-13-3-7-17-34(30)47(52(43)50)35-18-8-4-14-31(35)45/h1-23,44-47H.

What are the key properties of 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile has a molecular weight of 761.84 g/mol, XLogP of 11.81, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile is sourced from PubChem (CID 164528820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).