N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

C54H31N3OS — CID 170280291

About N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine

N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (PubChem CID 170280291) has the molecular formula C54H31N3OS and a molecular weight of 769.93 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
• PubChem CID: 170280291
• Molecular Formula: C54H31N3OS
• Molecular Weight: 769.93 g/mol
• Exact Mass: 769.22
• IUPAC Name: N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
• SMILES: c1ccc2c(c1)oc1ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)cc12
• InChI: InChI=1S/C54H31N3OS/c1-5-13-45-37(9-1)41-24-25-42-38-10-2-6-14-46(38)57-48-31-36(22-26-47(48)56(45)53(41)54(42)57)55(35-23-27-50-43(30-35)39-11-3-7-15-49(39)58-50)34-20-17-32(18-21-34)33-19-28-52-44(29-33)40-12-4-8-16-51(40)59-52/h1-31H
• InChIKey: IJXKLNPEZNUSGL-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 25.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

The IUPAC name of N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine (CID 170280291) is N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine.

What is the SMILES notation for N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

The canonical SMILES for N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is c1ccc2c(c1)oc1ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)cc12.

What is the InChIKey of N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

The InChIKey is IJXKLNPEZNUSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS/c1-5-13-45-37(9-1)41-24-25-42-38-10-2-6-14-46(38)57-48-31-36(22-26-47(48)56(45)53(41)54(42)57)55(35-23-27-50-43(30-35)39-11-3-7-15-49(39)58-50)34-20-17-32(18-21-34)33-19-28-52-44(29-33)40-12-4-8-16-51(40)59-52/h1-31H.

What are the key properties of N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine?

N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine has a molecular weight of 769.93 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine is sourced from PubChem (CID 170280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).