N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C58H45N — CID 134360461

About N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 134360461) has the molecular formula C58H45N and a molecular weight of 756.01 g/mol. Its IUPAC name is N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 134360461
• Molecular Formula: C58H45N
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.36
• IUPAC Name: N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
• SMILES: C/C=C(\C=C/CN(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccccc1-c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C58H45N/c1-4-39(41-32-34-48-44-23-8-13-27-50(44)57(2,3)54(48)37-41)21-18-36-59(56-31-17-12-22-43(56)40-19-6-5-7-20-40)42-33-35-49-47-26-11-16-30-53(47)58(55(49)38-42)51-28-14-9-24-45(51)46-25-10-15-29-52(46)58/h4-35,37-38H,36H2,1-3H3/b21-18-,39-4+
• InChIKey: CPOONNRUVQCPFB-DSQCRHGLSA-N
• XLogP: 14.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 134360461) is N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

What is the SMILES notation for N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The canonical SMILES for N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is C/C=C(\C=C/CN(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccccc1-c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The InChIKey is CPOONNRUVQCPFB-DSQCRHGLSA-N. The full InChI is InChI=1S/C58H45N/c1-4-39(41-32-34-48-44-23-8-13-27-50(44)57(2,3)54(48)37-41)21-18-36-59(56-31-17-12-22-43(56)40-19-6-5-7-20-40)42-33-35-49-47-26-11-16-30-53(47)58(55(49)38-42)51-28-14-9-24-45(51)46-25-10-15-29-52(46)58/h4-35,37-38H,36H2,1-3H3/b21-18-,39-4+.

What are the key properties of N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 756.01 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 134360461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).