27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile

C54H28N2O2 — CID 171410748

About 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile

27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile (PubChem CID 171410748) has the molecular formula C54H28N2O2 and a molecular weight of 736.83 g/mol. Its IUPAC name is 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile.

Molecular Properties

• Compound Name: 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile
• PubChem CID: 171410748
• Molecular Formula: C54H28N2O2
• Molecular Weight: 736.83 g/mol
• Exact Mass: 736.22
• IUPAC Name: 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3oc4ccccc4c3c3c4cc5c(cc4n2c13)C(=O)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C54H28N2O2/c55-25-26-21-41-49(52-44(26)46-29-13-3-5-15-31(29)47(52)32-16-6-4-14-30(32)46)39-24-43-50(35-19-9-10-20-42(35)58-43)51-38-22-36-37(23-40(38)56(41)53(39)51)54(57)48-33-17-7-1-11-27(33)45(36)28-12-2-8-18-34(28)48/h1-24,45-48H
• InChIKey: IXYAGSDZJYTUGI-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 58.41 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.83
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile?

The IUPAC name of 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile (CID 171410748) is 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile.

What is the SMILES notation for 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile?

The canonical SMILES for 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3oc4ccccc4c3c3c4cc5c(cc4n2c13)C(=O)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile?

The InChIKey is IXYAGSDZJYTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N2O2/c55-25-26-21-41-49(52-44(26)46-29-13-3-5-15-31(29)47(52)32-16-6-4-14-30(32)46)39-24-43-50(35-19-9-10-20-42(35)58-43)51-38-22-36-37(23-40(38)56(41)53(39)51)54(57)48-33-17-7-1-11-27(33)45(36)28-12-2-8-18-34(28)48/h1-24,45-48H.

What are the key properties of 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile?

27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile has a molecular weight of 736.83 g/mol, XLogP of 12.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile is sourced from PubChem (CID 171410748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).