N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide

C65H49N3 — CID 155711939

About N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide

N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide (PubChem CID 155711939) has the molecular formula C65H49N3 and a molecular weight of 872.13 g/mol. Its IUPAC name is N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide
• PubChem CID: 155711939
• Molecular Formula: C65H49N3
• Molecular Weight: 872.13 g/mol
• Exact Mass: 871.39
• IUPAC Name: N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide
• SMILES: CNC(N/C(=N\Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C65H49N3/c1-66-63(53-39-49(45-20-6-2-7-21-45)37-50(40-53)46-22-8-3-9-23-46)68-64(54-41-51(47-24-10-4-11-25-47)38-52(42-54)48-26-12-5-13-27-48)67-43-44-34-35-58-57-30-16-19-33-61(57)65(62(58)36-44)59-31-17-14-28-55(59)56-29-15-18-32-60(56)65/h2-42,63,66H,43H2,1H3,(H,67,68)
• InChIKey: SRLNGUFMVPXIMK-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.13
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide?

The IUPAC name of N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide (CID 155711939) is N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide.

What is the SMILES notation for N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide?

The canonical SMILES for N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide is CNC(N/C(=N\Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide?

The InChIKey is SRLNGUFMVPXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49N3/c1-66-63(53-39-49(45-20-6-2-7-21-45)37-50(40-53)46-22-8-3-9-23-46)68-64(54-41-51(47-24-10-4-11-25-47)38-52(42-54)48-26-12-5-13-27-48)67-43-44-34-35-58-57-30-16-19-33-61(57)65(62(58)36-44)59-31-17-14-28-55(59)56-29-15-18-32-60(56)65/h2-42,63,66H,43H2,1H3,(H,67,68).

What are the key properties of N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide?

N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide has a molecular weight of 872.13 g/mol, XLogP of 15.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 155711939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).