18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one

C53H30N6O3 — CID 156870598

About 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one

18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one (PubChem CID 156870598) has the molecular formula C53H30N6O3 and a molecular weight of 798.86 g/mol. Its IUPAC name is 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one.

Molecular Properties

• Compound Name: 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one
• PubChem CID: 156870598
• Molecular Formula: C53H30N6O3
• Molecular Weight: 798.86 g/mol
• Exact Mass: 798.24
• IUPAC Name: 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one
• SMILES: O=c1c2ccccc2oc2nc3cc4c5cc(-c6ccc7oc8cccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)ccc5n(-c5ccccc5)c4cc3n12
• InChI: InChI=1S/C53H30N6O3/c60-52-36-19-10-11-21-45(36)62-53-54-41-29-39-38-27-33(23-25-42(38)58(35-17-8-3-9-18-35)43(39)30-44(41)59(52)53)34-24-26-46-40(28-34)48-37(20-12-22-47(48)61-46)51-56-49(31-13-4-1-5-14-31)55-50(57-51)32-15-6-2-7-16-32/h1-30H
• InChIKey: RFHBPJBWYYQOSF-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 104.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.86
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one?

The IUPAC name of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one (CID 156870598) is 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one.

What is the SMILES notation for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one?

The canonical SMILES for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one is O=c1c2ccccc2oc2nc3cc4c5cc(-c6ccc7oc8cccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)ccc5n(-c5ccccc5)c4cc3n12.

What is the InChIKey of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one?

The InChIKey is RFHBPJBWYYQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6O3/c60-52-36-19-10-11-21-45(36)62-53-54-41-29-39-38-27-33(23-25-42(38)58(35-17-8-3-9-18-35)43(39)30-44(41)59(52)53)34-24-26-46-40(28-34)48-37(20-12-22-47(48)61-46)51-56-49(31-13-4-1-5-14-31)55-50(57-51)32-15-6-2-7-16-32/h1-30H.

What are the key properties of 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one?

18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one has a molecular weight of 798.86 g/mol, XLogP of 12.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-22-phenyl-10-oxa-2,12,22-triazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16(21),17,19,23-decaen-3-one is sourced from PubChem (CID 156870598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).