15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C50H29N3O — CID 154597942

About 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 154597942) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 154597942
• Molecular Formula: C50H29N3O
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.23
• IUPAC Name: 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc(-c2ccc3c4c(nc(-c5cccc(-n6c7ccccc7c7c8ccc9ccc%10ccccc%10c9c8ccc76)c5)nc24)-c2ccccc2O3)cc1
• InChI: InChI=1S/C50H29N3O/c1-2-11-30(12-3-1)36-26-28-44-47-48(36)51-50(52-49(47)40-18-7-9-20-43(40)54-44)33-14-10-15-34(29-33)53-41-19-8-6-17-39(41)46-38-24-23-32-22-21-31-13-4-5-16-35(31)45(32)37(38)25-27-42(46)53/h1-29H
• InChIKey: XCLOTJBBEWHHSJ-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 154597942) is 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(-c2ccc3c4c(nc(-c5cccc(-n6c7ccccc7c7c8ccc9ccc%10ccccc%10c9c8ccc76)c5)nc24)-c2ccccc2O3)cc1.

What is the InChIKey of 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is XCLOTJBBEWHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-2-11-30(12-3-1)36-26-28-44-47-48(36)51-50(52-49(47)40-18-7-9-20-43(40)54-44)33-14-10-15-34(29-33)53-41-19-8-6-17-39(41)46-38-24-23-32-22-21-31-13-4-5-16-35(31)45(32)37(38)25-27-42(46)53/h1-29H.

What are the key properties of 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 687.80 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-12-phenyl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 154597942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).