11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C106H61N3O3 — CID 158774337

About 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 158774337) has the molecular formula C106H61N3O3 and a molecular weight of 1424.67 g/mol. Its IUPAC name is 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 158774337
• Molecular Formula: C106H61N3O3
• Molecular Weight: 1424.67 g/mol
• Exact Mass: 1423.47
• IUPAC Name: 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c5cc(-c6ccc7c(c6)c6c8ccccc8c8ccccc8c6n7-c6ccc7oc8ccccc8c7c6)ccc5c5ccccc5c4cc32)cc1.c1ccc2c(c1)oc1ccc(-c3ccc4c5c6ccccc6c6ccccc6c5n(-c5ccc6oc7ccccc7c6c5)c4c3)cc12
• InChI: InChI=1S/C62H36N2O.C44H25NO2/c1-2-14-39(15-3-1)63-56-24-12-10-20-46(56)53-35-51-50-32-37(26-29-45(50)41-16-4-5-19-44(41)52(51)36-58(53)63)38-27-30-57-55(33-38)61-48-22-8-6-17-42(48)43-18-7-9-23-49(43)62(61)64(57)40-28-31-60-54(34-40)47-21-11-13-25-59(47)65-60;1-3-13-33-29(9-1)30-10-2-4-14-34(30)44-43(33)35-20-17-27(26-18-21-41-36(23-26)31-11-5-7-15-39(31)46-41)24-38(35)45(44)28-19-22-42-37(25-28)32-12-6-8-16-40(32)47-42/h1-36H;1-25H
• InChIKey: IQHACFQXFWLAOX-UHFFFAOYSA-N
• XLogP: 29.77
• TPSA: 54.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1424.67
LogP ≤ 5	29.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 158774337) is 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-n2c3ccccc3c3cc4c5cc(-c6ccc7c(c6)c6c8ccccc8c8ccccc8c6n7-c6ccc7oc8ccccc8c7c6)ccc5c5ccccc5c4cc32)cc1.c1ccc2c(c1)oc1ccc(-c3ccc4c5c6ccccc6c6ccccc6c5n(-c5ccc6oc7ccccc7c6c5)c4c3)cc12.

What is the InChIKey of 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is IQHACFQXFWLAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N2O.C44H25NO2/c1-2-14-39(15-3-1)63-56-24-12-10-20-46(56)53-35-51-50-32-37(26-29-45(50)41-16-4-5-19-44(41)52(51)36-58(53)63)38-27-30-57-55(33-38)61-48-22-8-6-17-42(48)43-18-7-9-23-49(43)62(61)64(57)40-28-31-60-54(34-40)47-21-11-13-25-59(47)65-60;1-3-13-33-29(9-1)30-10-2-4-14-34(30)44-43(33)35-20-17-27(26-18-21-41-36(23-26)31-11-5-7-15-39(31)46-41)24-38(35)45(44)28-19-22-42-37(25-28)32-12-6-8-16-40(32)47-42/h1-36H;1-25H.

What are the key properties of 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 1424.67 g/mol, XLogP of 29.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(21-dibenzofuran-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;18,21-di(dibenzofuran-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 158774337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).