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

C57H42N2 — CID 176835281

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

N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide (PubChem CID 176835281) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide
• PubChem CID: 176835281
• Molecular Formula: C57H42N2
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.33
• IUPAC Name: N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide
• SMILES: [H]/N=C(/N=C(\C=C\c1ccc(-c2ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccccc12)c1ccccc1-c1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C57H42N2/c1-57(2)53-26-13-12-22-50(53)52-25-14-24-48(55(52)57)41-30-28-39(29-31-41)47-35-33-40(45-19-8-10-21-49(45)47)34-36-54(59-56(58)42-16-4-3-5-17-42)51-23-11-9-20-46(51)44-32-27-38-15-6-7-18-43(38)37-44/h3-37,58H,1-2H3/b36-34+,58-56+,59-54+
• InChIKey: JQBJAQDRGIQOIW-JKAXWDERSA-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-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide?

The IUPAC name of N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide (CID 176835281) is N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide.

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

The canonical SMILES for N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(\C=C\c1ccc(-c2ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccccc12)c1ccccc1-c1ccc2ccccc2c1)c1ccccc1.

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

The InChIKey is JQBJAQDRGIQOIW-JKAXWDERSA-N. The full InChI is InChI=1S/C57H42N2/c1-57(2)53-26-13-12-22-50(53)52-25-14-24-48(55(52)57)41-30-28-39(29-31-41)47-35-33-40(45-19-8-10-21-49(45)47)34-36-54(59-56(58)42-16-4-3-5-17-42)51-23-11-9-20-46(51)44-32-27-38-15-6-7-18-43(38)37-44/h3-37,58H,1-2H3/b36-34+,58-56+,59-54+.

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

N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-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-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide is sourced from PubChem (CID 176835281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).