[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine

C74H56N2 — CID 142370739

About [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine

[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 142370739) has the molecular formula C74H56N2 and a molecular weight of 973.28 g/mol. Its IUPAC name is [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 142370739
• Molecular Formula: C74H56N2
• Molecular Weight: 973.28 g/mol
• Exact Mass: 972.44
• IUPAC Name: [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
• SMILES: C=C/C=C(\C=C/C)c1ccccc1.c1ccc(-c2ccc(Nc3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc43)cc2)cc1
• InChI: InChI=1S/C61H42N2.C13H14/c1-4-14-42(15-5-1)45-24-30-48(31-25-45)62-49-32-38-55-53-20-10-12-22-57(53)61(59(55)40-49)58-23-13-11-21-54(58)56-39-37-52(41-60(56)61)63(50-33-26-46(27-34-50)43-16-6-2-7-17-43)51-35-28-47(29-36-51)44-18-8-3-9-19-44;1-3-8-12(9-4-2)13-10-6-5-7-11-13/h1-41,62H;3-11H,1H2,2H3/b;9-4-,12-8+
• InChIKey: AJSNXHPDZAAEHQ-PRVZAJKQSA-N
• XLogP: 20.08
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.28
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine?

The IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine (CID 142370739) is [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine.

What is the SMILES notation for [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine?

The canonical SMILES for [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine is C=C/C=C(\C=C/C)c1ccccc1.c1ccc(-c2ccc(Nc3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc43)cc2)cc1.

What is the InChIKey of [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine?

The InChIKey is AJSNXHPDZAAEHQ-PRVZAJKQSA-N. The full InChI is InChI=1S/C61H42N2.C13H14/c1-4-14-42(15-5-1)45-24-30-48(31-25-45)62-49-32-38-55-53-20-10-12-22-57(53)61(59(55)40-49)58-23-13-11-21-54(58)56-39-37-52(41-60(56)61)63(50-33-26-46(27-34-50)43-16-6-2-7-17-43)51-35-28-47(29-36-51)44-18-8-3-9-19-44;1-3-8-12(9-4-2)13-10-6-5-7-11-13/h1-41,62H;3-11H,1H2,2H3/b;9-4-,12-8+.

What are the key properties of [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine?

[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 973.28 g/mol, XLogP of 20.08, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 142370739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).