N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine

C₄₉H₃₀N₂O₂ — CID 165027441

About N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine

N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine (PubChem CID 165027441) has the molecular formula C₄₉H₃₀N₂O₂ and a molecular weight of 678.79 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine
• PubChem CID: 165027441
• Molecular Formula: C₄₉H₃₀N₂O₂
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.23
• IUPAC Name: N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c5ccccc5c5ccc6nc(-c7ccccc7)oc6c5c4c3)c2)cc1
• InChI: InChI=1S/C49H30N2O2/c1-3-12-31(13-4-1)33-16-11-17-34(28-33)51(36-23-25-41-40-20-9-10-21-45(40)52-46(41)30-36)35-22-24-39-37-18-7-8-19-38(37)42-26-27-44-48(47(42)43(39)29-35)53-49(50-44)32-14-5-2-6-15-32/h1-30H
• InChIKey: GCDWRVAKGRLFTR-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine?

The IUPAC name of N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine (CID 165027441) is N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine.

What is the SMILES notation for N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine?

The canonical SMILES for N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c5ccccc5c5ccc6nc(-c7ccccc7)oc6c5c4c3)c2)cc1.

What is the InChIKey of N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine?

The InChIKey is GCDWRVAKGRLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2/c1-3-12-31(13-4-1)33-16-11-17-34(28-33)51(36-23-25-41-40-20-9-10-21-45(40)52-46(41)30-36)35-22-24-39-37-18-7-8-19-38(37)42-26-27-44-48(47(42)43(39)29-35)53-49(50-44)32-14-5-2-6-15-32/h1-30H.

What are the key properties of N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine?

N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine has a molecular weight of 678.79 g/mol, XLogP of 13.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine is sourced from PubChem (CID 165027441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165027441 — identifiers, structure, computed properties (public domain)

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