5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C50H31NO — CID 166096198

About 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 166096198) has the molecular formula C50H31NO and a molecular weight of 661.80 g/mol. Its IUPAC name is 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 166096198
• Molecular Formula: C50H31NO
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.24
• IUPAC Name: 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc2cc3c(cc2c1)CC(CCc1ccc2c(c1)c1cccc4c5ccccc5n2c41)c1ccc2c4cccc5oc6cccc(c2c1-3)c6c54
• InChI: InChI=1S/C50H31NO/c1-2-9-30-27-40-32(25-29(30)8-1)26-31(33-21-22-36-35-11-6-16-44-48(35)49-39(47(36)46(33)40)14-7-17-45(49)52-44)20-18-28-19-23-43-41(24-28)38-13-5-12-37-34-10-3-4-15-42(34)51(43)50(37)38/h1-17,19,21-25,27,31H,18,20,26H2
• InChIKey: XAYJLJVIZDTWEX-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 17.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 166096198) is 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc2cc3c(cc2c1)CC(CCc1ccc2c(c1)c1cccc4c5ccccc5n2c41)c1ccc2c4cccc5oc6cccc(c2c1-3)c6c54.

What is the InChIKey of 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is XAYJLJVIZDTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO/c1-2-9-30-27-40-32(25-29(30)8-1)26-31(33-21-22-36-35-11-6-16-44-48(35)49-39(47(36)46(33)40)14-7-17-45(49)52-44)20-18-28-19-23-43-41(24-28)38-13-5-12-37-34-10-3-4-15-42(34)51(43)50(37)38/h1-17,19,21-25,27,31H,18,20,26H2.

What are the key properties of 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 661.80 g/mol, XLogP of 13.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(31-oxaoctacyclo[26.2.1.05,30.06,23.07,20.08,17.010,15.024,29]hentriaconta-1,3,5,7(20),8,10,12,14,16,21,23,25,27,29-tetradecaen-19-yl)ethyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 166096198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).