(6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine

C56H59N — CID 145276654

About (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine

(6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine (PubChem CID 145276654) has the molecular formula C56H59N and a molecular weight of 746.10 g/mol. Its IUPAC name is (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine.

Molecular Properties

• Compound Name: (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine
• PubChem CID: 145276654
• Molecular Formula: C56H59N
• Molecular Weight: 746.10 g/mol
• Exact Mass: 745.46
• IUPAC Name: (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine
• SMILES: C1=CCC(/C2=C/C(c3ccccc3)=N\C(C3CCC4=C(C3)C3(C5=CC6C7=C(CCC=C7)C7=C(CCC=C7)C6CC5C5=C3CCC=C5)C3=C4CCCC3)CCC2)C=C1
• InChI: InChI=1S/C56H59N/c1-3-16-36(17-4-1)38-20-15-29-54(57-55(33-38)37-18-5-2-6-19-37)39-30-31-46-44-25-11-13-27-50(44)56(52(46)32-39)51-28-14-12-26-45(51)49-34-47-42-23-9-7-21-40(42)41-22-8-10-24-43(41)48(47)35-53(49)56/h1-7,10,12,16,18-19,21,24,26,33,35-36,39,47-49,54H,8-9,11,13-15,17,20,22-23,25,27-32,34H2/b38-33+,57-55+
• InChIKey: HIPPRTMLJBFFSD-NJYUBNOSSA-N
• XLogP: 14.20
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.10
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine?

The IUPAC name of (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine (CID 145276654) is (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine.

What is the SMILES notation for (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine?

The canonical SMILES for (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine is C1=CCC(/C2=C/C(c3ccccc3)=N\C(C3CCC4=C(C3)C3(C5=CC6C7=C(CCC=C7)C7=C(CCC=C7)C6CC5C5=C3CCC=C5)C3=C4CCCC3)CCC2)C=C1.

What is the InChIKey of (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine?

The InChIKey is HIPPRTMLJBFFSD-NJYUBNOSSA-N. The full InChI is InChI=1S/C56H59N/c1-3-16-36(17-4-1)38-20-15-29-54(57-55(33-38)37-18-5-2-6-19-37)39-30-31-46-44-25-11-13-27-50(44)56(52(46)32-39)51-28-14-12-26-45(51)49-34-47-42-23-9-7-21-40(42)41-22-8-10-24-43(41)48(47)35-53(49)56/h1-7,10,12,16,18-19,21,24,26,33,35-36,39,47-49,54H,8-9,11,13-15,17,20,22-23,25,27-32,34H2/b38-33+,57-55+.

What are the key properties of (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine?

(6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine has a molecular weight of 746.10 g/mol, XLogP of 14.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-cyclohexa-2,4-dien-1-yl-8-phenyl-2-spiro[1,2,3,4,5,6,7,8-octahydrofluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-2(7),3,8(13),9,17(22),18,24-heptaene]-2-yl-2,3,4,5-tetrahydroazocine is sourced from PubChem (CID 145276654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).