4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C38H22N4O — CID 139484171

About 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 139484171) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• PubChem CID: 139484171
• Molecular Formula: C38H22N4O
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• SMILES: c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7c(c6)oc6ccccc67)c5)nc4c3n2)cc1
• InChI: InChI=1S/C38H22N4O/c1-2-9-23(10-3-1)37-39-21-31-27-13-4-5-14-28(27)32-22-40-38(42-36(32)35(31)41-37)26-12-8-11-24(19-26)25-17-18-30-29-15-6-7-16-33(29)43-34(30)20-25/h1-22H
• InChIKey: ZDVLJTGLEYLUNS-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The IUPAC name of 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 139484171) is 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

What is the SMILES notation for 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The canonical SMILES for 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7c(c6)oc6ccccc67)c5)nc4c3n2)cc1.

What is the InChIKey of 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The InChIKey is ZDVLJTGLEYLUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-2-9-23(10-3-1)37-39-21-31-27-13-4-5-14-28(27)32-22-40-38(42-36(32)35(31)41-37)26-12-8-11-24(19-26)25-17-18-30-29-15-6-7-16-33(29)43-34(30)20-25/h1-22H.

What are the key properties of 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 550.62 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 139484171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).