4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine

C54H47NO3 — CID 22889072

About 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine

4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine (PubChem CID 22889072) has the molecular formula C54H47NO3 and a molecular weight of 757.97 g/mol. Its IUPAC name is 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine
• PubChem CID: 22889072
• Molecular Formula: C54H47NO3
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.36
• IUPAC Name: 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine
• SMILES: Cc1ccc2c(c1)C1(C=Cc3c(C(C)(C)C)cc4ccccc4c3O1)c1c3c(c4cc(C)ccc4c1-2)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C3
• InChI: InChI=1S/C54H47NO3/c1-34-15-21-41-45(31-34)51-44(24-25-53(57-51,37-12-7-6-8-13-37)38-17-19-39(20-18-38)55-27-29-56-30-28-55)49-48(41)42-22-16-35(2)32-47(42)54(49)26-23-43-46(52(3,4)5)33-36-11-9-10-14-40(36)50(43)58-54/h6-26,31-33H,27-30H2,1-5H3
• InChIKey: XTAVMCFJIIQRBN-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine (CID 22889072) is 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine is Cc1ccc2c(c1)C1(C=Cc3c(C(C)(C)C)cc4ccccc4c3O1)c1c3c(c4cc(C)ccc4c1-2)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C3.

What is the InChIKey of 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine?

The InChIKey is XTAVMCFJIIQRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47NO3/c1-34-15-21-41-45(31-34)51-44(24-25-53(57-51,37-12-7-6-8-13-37)38-17-19-39(20-18-38)55-27-29-56-30-28-55)49-48(41)42-22-16-35(2)32-47(42)54(49)26-23-43-46(52(3,4)5)33-36-11-9-10-14-40(36)50(43)58-54/h6-26,31-33H,27-30H2,1-5H3.

What are the key properties of 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine?

4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine has a molecular weight of 757.97 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5'-tert-butyl-10,18-dimethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene-21,2'-benzo[h]chromene]-5-yl)phenyl]morpholine is sourced from PubChem (CID 22889072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).