N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine

C56H35NO2 — CID 171433045

About N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine

N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine (PubChem CID 171433045) has the molecular formula C56H35NO2 and a molecular weight of 753.90 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine
• PubChem CID: 171433045
• Molecular Formula: C56H35NO2
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.27
• IUPAC Name: N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3c(-c4ccccc4)ccc4oc5c6ccccc6c6ccccc6c5c34)cc2)cc1
• InChI: InChI=1S/C56H35NO2/c1-3-14-36(15-4-1)37-26-30-40(31-27-37)57(41-32-28-39(29-33-41)43-23-13-24-49-46-20-11-12-25-50(46)58-55(43)49)54-42(38-16-5-2-6-17-38)34-35-51-53(54)52-47-21-9-7-18-44(47)45-19-8-10-22-48(45)56(52)59-51/h1-35H
• InChIKey: ARYAEGXPTUPMJD-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine?

The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine (CID 171433045) is N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine.

What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine?

The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3c(-c4ccccc4)ccc4oc5c6ccccc6c6ccccc6c5c34)cc2)cc1.

What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine?

The InChIKey is ARYAEGXPTUPMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NO2/c1-3-14-36(15-4-1)37-26-30-40(31-27-37)57(41-32-28-39(29-33-41)43-23-13-24-49-46-20-11-12-25-50(46)58-55(43)49)54-42(38-16-5-2-6-17-38)34-35-51-53(54)52-47-21-9-7-18-44(47)45-19-8-10-22-48(45)56(52)59-51/h1-35H.

What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine?

N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine has a molecular weight of 753.90 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-16-amine is sourced from PubChem (CID 171433045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).