N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide

C57H42N2 — CID 176834951

About N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide

N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide (PubChem CID 176834951) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide
• PubChem CID: 176834951
• Molecular Formula: C57H42N2
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.33
• IUPAC Name: N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide
• SMILES: [H]/N=C(/N=C(/C=C/c1ccc(-c2cccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)c2ccccc12)c1ccc(-c2ccc3ccccc3c2)cc1)c1ccccc1
• InChI: InChI=1S/C57H42N2/c1-57(2)53-22-11-10-21-51(53)52-33-30-46(37-54(52)57)44-17-12-18-47(36-44)49-32-29-40(48-19-8-9-20-50(48)49)31-34-55(59-56(58)42-14-4-3-5-15-42)41-26-23-39(24-27-41)45-28-25-38-13-6-7-16-43(38)35-45/h3-37,58H,1-2H3/b34-31+,58-56+,59-55-
• InChIKey: XLQOSYZDYRZLAJ-FZNZXKCQSA-N
• XLogP: 14.83
• TPSA: 36.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	14.83
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide?

The IUPAC name of N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide (CID 176834951) is N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide.

What is the SMILES notation for N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide?

The canonical SMILES for N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(/C=C/c1ccc(-c2cccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)c2ccccc12)c1ccc(-c2ccc3ccccc3c2)cc1)c1ccccc1.

What is the InChIKey of N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide?

The InChIKey is XLQOSYZDYRZLAJ-FZNZXKCQSA-N. The full InChI is InChI=1S/C57H42N2/c1-57(2)53-22-11-10-21-51(53)52-33-30-46(37-54(52)57)44-17-12-18-47(36-44)49-32-29-40(48-19-8-9-20-50(48)49)31-34-55(59-56(58)42-14-4-3-5-15-42)41-26-23-39(24-27-41)45-28-25-38-13-6-7-16-43(38)35-45/h3-37,58H,1-2H3/b34-31+,58-56+,59-55-.

What are the key properties of N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide?

N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide has a molecular weight of 754.98 g/mol, XLogP of 14.83, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide is sourced from PubChem (CID 176834951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).