11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one

C₃₆H₂₃N₃O₂ — CID 123793982

About 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one

11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one (PubChem CID 123793982) has the molecular formula C₃₆H₂₃N₃O₂ and a molecular weight of 529.60 g/mol. Its IUPAC name is 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one.

Molecular Properties

• Compound Name: 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one
• PubChem CID: 123793982
• Molecular Formula: C₃₆H₂₃N₃O₂
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.18
• IUPAC Name: 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one
• SMILES: O=c1c2nccnc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c2n1C(O)c1ccccc1-3
• InChI: InChI=1S/C36H23N3O2/c40-35-29-14-8-7-13-28(29)30-20-27(21-31-32-33(38-16-15-37-32)36(41)39(35)34(30)31)26-18-24(22-9-3-1-4-10-22)17-25(19-26)23-11-5-2-6-12-23/h1-21,35,40H
• InChIKey: AXPNEZSHCFHWMZ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
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 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?

The IUPAC name of 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one (CID 123793982) is 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one.

What is the SMILES notation for 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?

The canonical SMILES for 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one is O=c1c2nccnc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c2n1C(O)c1ccccc1-3.

What is the InChIKey of 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?

The InChIKey is AXPNEZSHCFHWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3O2/c40-35-29-14-8-7-13-28(29)30-20-27(21-31-32-33(38-16-15-37-32)36(41)39(35)34(30)31)26-18-24(22-9-3-1-4-10-22)17-25(19-26)23-11-5-2-6-12-23/h1-21,35,40H.

What are the key properties of 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one?

11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one has a molecular weight of 529.60 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-diphenylphenyl)-20-hydroxy-1,4,7-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-2-one is sourced from PubChem (CID 123793982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123793982 — identifiers, structure, computed properties (public domain)

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