19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C49H27N5O2 — CID 154600128

About 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 154600128) has the molecular formula C49H27N5O2 and a molecular weight of 717.79 g/mol. Its IUPAC name is 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

• Compound Name: 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• PubChem CID: 154600128
• Molecular Formula: C49H27N5O2
• Molecular Weight: 717.79 g/mol
• Exact Mass: 717.22
• IUPAC Name: 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• SMILES: c1cc(-c2ccncc2)cc(-c2nc(-c3cnc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc(-c3cccc4c3oc3ccccc34)n2)c1
• InChI: InChI=1S/C49H27N5O2/c1-3-13-34-32(11-1)33-12-2-4-14-35(33)40-26-44-41(25-39(34)40)42-24-31(27-51-49(42)56-44)47-52-46(30-10-7-9-29(23-30)28-19-21-50-22-20-28)53-48(54-47)38-17-8-16-37-36-15-5-6-18-43(36)55-45(37)38/h1-27H
• InChIKey: IGEVCVNWVBCKMR-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.79
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The IUPAC name of 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 154600128) is 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

What is the SMILES notation for 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The canonical SMILES for 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is c1cc(-c2ccncc2)cc(-c2nc(-c3cnc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc(-c3cccc4c3oc3ccccc34)n2)c1.

What is the InChIKey of 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The InChIKey is IGEVCVNWVBCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5O2/c1-3-13-34-32(11-1)33-12-2-4-14-35(33)40-26-44-41(25-39(34)40)42-24-31(27-51-49(42)56-44)47-52-46(30-10-7-9-29(23-30)28-19-21-50-22-20-28)53-48(54-47)38-17-8-16-37-36-15-5-6-18-43(36)55-45(37)38/h1-27H.

What are the key properties of 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 717.79 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4-dibenzofuran-4-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-23-oxa-21-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 154600128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).