N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine

C67H47NO2 — CID 138581486

About N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine

N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine (PubChem CID 138581486) has the molecular formula C67H47NO2 and a molecular weight of 898.12 g/mol. Its IUPAC name is N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine.

Molecular Properties

• Compound Name: N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine
• PubChem CID: 138581486
• Molecular Formula: C67H47NO2
• Molecular Weight: 898.12 g/mol
• Exact Mass: 897.36
• IUPAC Name: N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine
• SMILES: C=C/C(=C\C)C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cc5c(cc3O4)C3=C(CCC=C3)C53c4ccccc4-c4ccccc43)cc21
• InChI: InChI=1S/C67H47NO2/c1-3-45(4-2)66(46-21-9-6-10-22-46)56-27-15-11-25-52(56)54-37-35-48(39-60(54)66)68(47-33-31-44(32-34-47)43-19-7-5-8-20-43)49-36-38-62-63(40-49)70-65-42-61-55(41-64(65)69-62)53-26-14-18-30-59(53)67(61)57-28-16-12-23-50(57)51-24-13-17-29-58(51)67/h3-17,19-29,31-42H,1,18,30H2,2H3/b45-4+
• InChIKey: SDNIOKPHLVQUFE-JJLYCNFTSA-N
• XLogP: 17.60
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.12
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine?

The IUPAC name of N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine (CID 138581486) is N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine.

What is the SMILES notation for N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine?

The canonical SMILES for N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine is C=C/C(=C\C)C1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3cc5c(cc3O4)C3=C(CCC=C3)C53c4ccccc4-c4ccccc43)cc21.

What is the InChIKey of N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine?

The InChIKey is SDNIOKPHLVQUFE-JJLYCNFTSA-N. The full InChI is InChI=1S/C67H47NO2/c1-3-45(4-2)66(46-21-9-6-10-22-46)56-27-15-11-25-52(56)54-37-35-48(39-60(54)66)68(47-33-31-44(32-34-47)43-19-7-5-8-20-43)49-36-38-62-63(40-49)70-65-42-61-55(41-64(65)69-62)53-26-14-18-30-59(53)67(61)57-28-16-12-23-50(57)51-24-13-17-29-58(51)67/h3-17,19-29,31-42H,1,18,30H2,2H3/b45-4+.

What are the key properties of N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine?

N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine has a molecular weight of 898.12 g/mol, XLogP of 17.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3E)-penta-1,3-dien-3-yl]-9-phenylfluoren-2-yl]-N-(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,11,15(20),16,18-octaene-10,9'-fluorene]-17-amine is sourced from PubChem (CID 138581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).