4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine

C57H52N2O5 — CID 168851460

About 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine

4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine (PubChem CID 168851460) has the molecular formula C57H52N2O5 and a molecular weight of 845.05 g/mol. Its IUPAC name is 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
• PubChem CID: 168851460
• Molecular Formula: C57H52N2O5
• Molecular Weight: 845.05 g/mol
• Exact Mass: 844.39
• IUPAC Name: 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
• SMILES: CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(c2ccc(-c3cccc4c3oc3ccccc34)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
• InChI: InChI=1S/C57H52N2O5/c1-4-56(5-2)48-15-8-6-12-44(48)52-46-35-49(59-29-33-62-34-30-59)51(60-3)36-47(46)55-45(53(52)56)25-26-57(64-55,39-21-23-40(24-22-39)58-27-31-61-32-28-58)38-19-17-37(18-20-38)41-13-10-14-43-42-11-7-9-16-50(42)63-54(41)43/h6-26,35-36H,4-5,27-34H2,1-3H3
• InChIKey: NFHLLHOVEXKRJA-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 56.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.05
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine (CID 168851460) is 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine is CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(c2ccc(-c3cccc4c3oc3ccccc34)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.

What is the InChIKey of 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?

The InChIKey is NFHLLHOVEXKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N2O5/c1-4-56(5-2)48-15-8-6-12-44(48)52-46-35-49(59-29-33-62-34-30-59)51(60-3)36-47(46)55-45(53(52)56)25-26-57(64-55,39-21-23-40(24-22-39)58-27-31-61-32-28-58)38-19-17-37(18-20-38)41-13-10-14-43-42-11-7-9-16-50(42)63-54(41)43/h6-26,35-36H,4-5,27-34H2,1-3H3.

What are the key properties of 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine?

4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine has a molecular weight of 845.05 g/mol, XLogP of 12.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 168851460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).