N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide

C49H38N2 — CID 145452719

About N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide

N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide (PubChem CID 145452719) has the molecular formula C49H38N2 and a molecular weight of 654.86 g/mol. Its IUPAC name is N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide
• PubChem CID: 145452719
• Molecular Formula: C49H38N2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.30
• IUPAC Name: N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc4c5ccccc5c5cc(C/C=C(\N=C(/N)c6ccccc6)c6ccccc6)ccc5c34)cc21
• InChI: InChI=1S/C49H38N2/c1-49(2)44-23-12-11-20-39(44)40-28-26-35(31-45(40)49)36-21-13-22-41-37-18-9-10-19-38(37)43-30-32(24-27-42(43)47(36)41)25-29-46(33-14-5-3-6-15-33)51-48(50)34-16-7-4-8-17-34/h3-24,26-31H,25H2,1-2H3,(H2,50,51)/b46-29-
• InChIKey: JAJYQHGAKINGBM-BRSSQEHRSA-N
• XLogP: 12.11
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide?

The IUPAC name of N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide (CID 145452719) is N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide.

What is the SMILES notation for N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide?

The canonical SMILES for N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide is CC1(C)c2ccccc2-c2ccc(-c3cccc4c5ccccc5c5cc(C/C=C(\N=C(/N)c6ccccc6)c6ccccc6)ccc5c34)cc21.

What is the InChIKey of N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide?

The InChIKey is JAJYQHGAKINGBM-BRSSQEHRSA-N. The full InChI is InChI=1S/C49H38N2/c1-49(2)44-23-12-11-20-39(44)40-28-26-35(31-45(40)49)36-21-13-22-41-37-18-9-10-19-38(37)43-30-32(24-27-42(43)47(36)41)25-29-46(33-14-5-3-6-15-33)51-48(50)34-16-7-4-8-17-34/h3-24,26-31H,25H2,1-2H3,(H2,50,51)/b46-29-.

What are the key properties of N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide?

N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide has a molecular weight of 654.86 g/mol, XLogP of 12.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 145452719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).