16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione

C48H30N2O3 — CID 165079126

About 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione

16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione (PubChem CID 165079126) has the molecular formula C48H30N2O3 and a molecular weight of 682.78 g/mol. Its IUPAC name is 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
• PubChem CID: 165079126
• Molecular Formula: C48H30N2O3
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.23
• IUPAC Name: 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
• SMILES: O=c1c2ccc(Oc3ccccc3)cc2n2c3cccc(N(c4ccccc4)c4ccc(-c5cccc6ccccc56)cc4)c3c(=O)c3cccc1c32
• InChI: InChI=1S/C48H30N2O3/c51-47-39-29-28-36(53-35-16-5-2-6-17-35)30-44(39)50-43-23-11-22-42(45(43)48(52)41-21-10-20-40(47)46(41)50)49(33-14-3-1-4-15-33)34-26-24-32(25-27-34)38-19-9-13-31-12-7-8-18-37(31)38/h1-30H
• InChIKey: IWXDRURIEOQRSG-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

The IUPAC name of 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione (CID 165079126) is 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione.

What is the SMILES notation for 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

The canonical SMILES for 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione is O=c1c2ccc(Oc3ccccc3)cc2n2c3cccc(N(c4ccccc4)c4ccc(-c5cccc6ccccc56)cc4)c3c(=O)c3cccc1c32.

What is the InChIKey of 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

The InChIKey is IWXDRURIEOQRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O3/c51-47-39-29-28-36(53-35-16-5-2-6-17-35)30-44(39)50-43-23-11-22-42(45(43)48(52)41-21-10-20-40(47)46(41)50)49(33-14-3-1-4-15-33)34-26-24-32(25-27-34)38-19-9-13-31-12-7-8-18-37(31)38/h1-30H.

What are the key properties of 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?

16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione has a molecular weight of 682.78 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 165079126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).