N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide

C69H50N4 — CID 145003113

About N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide

N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide (PubChem CID 145003113) has the molecular formula C69H50N4 and a molecular weight of 935.19 g/mol. Its IUPAC name is N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide
• PubChem CID: 145003113
• Molecular Formula: C69H50N4
• Molecular Weight: 935.19 g/mol
• Exact Mass: 934.40
• IUPAC Name: N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide
• SMILES: C=C(/N=C(/N=C(\C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3cccc(-n4c(CC)nc5ccccc54)c3)cc21)c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C69H50N4/c1-4-67-72-65-34-15-16-35-66(65)73(67)56-29-19-27-53(42-56)54-37-39-60-58-31-12-14-33-62(58)69(64(60)44-54)61-32-13-11-30-57(61)59-38-36-50(43-63(59)69)46(3)71-68(55-28-18-26-52(41-55)48-22-9-6-10-23-48)70-45(2)49-24-17-25-51(40-49)47-20-7-5-8-21-47/h5-44H,2,4H2,1,3H3/b70-68+,71-46+
• InChIKey: YHVNIJMDPOFMHU-HWRODRIOSA-N
• XLogP: 16.86
• TPSA: 42.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.19
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide?

The IUPAC name of N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide (CID 145003113) is N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide.

What is the SMILES notation for N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide?

The canonical SMILES for N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide is C=C(/N=C(/N=C(\C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3cccc(-n4c(CC)nc5ccccc54)c3)cc21)c1cccc(-c2ccccc2)c1)c1cccc(-c2ccccc2)c1.

What is the InChIKey of N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide?

The InChIKey is YHVNIJMDPOFMHU-HWRODRIOSA-N. The full InChI is InChI=1S/C69H50N4/c1-4-67-72-65-34-15-16-35-66(65)73(67)56-29-19-27-53(42-56)54-37-39-60-58-31-12-14-33-62(58)69(64(60)44-54)61-32-13-11-30-57(61)59-38-36-50(43-63(59)69)46(3)71-68(55-28-18-26-52(41-55)48-22-9-6-10-23-48)70-45(2)49-24-17-25-51(40-49)47-20-7-5-8-21-47/h5-44H,2,4H2,1,3H3/b70-68+,71-46+.

What are the key properties of N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide?

N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide has a molecular weight of 935.19 g/mol, XLogP of 16.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide is sourced from PubChem (CID 145003113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).