4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide

C64H43N3 — CID 145452740

IUPAC4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1ccc2c(c1)c1ccccc1c1cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c12)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C64H43N3/c65-62(44-33-31-43(32-34-44)42-16-3-1-4-17-42)67-63(45-18-5-2-6-19-45)66-40-41-30-36-54-55(38-41)49-21-8-7-20-48(49)53-26-15-25-47(61(53)54)46-35-37-60-56(39-46)52-24-11-14-29-59(52)64(60)57-27-12-9-22-50(57)51-23-10-13-28-58(51)64/h1-39H,40H2,(H2,65,66,67)
InChIKeyGJXXITBRORSWPA-UHFFFAOYSA-N
MW854.07 g/mol
LogP15.18
Rot. Bonds6

About 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide

4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide (PubChem CID 145452740) has the molecular formula C64H43N3 and a molecular weight of 854.07 g/mol. Its IUPAC name is 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
PubChem CID145452740
Molecular FormulaC64H43N3
Molecular Weight854.07 g/mol
Exact Mass853.35
IUPAC Name4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1ccc2c(c1)c1ccccc1c1cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c12)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C64H43N3/c65-62(44-33-31-43(32-34-44)42-16-3-1-4-17-42)67-63(45-18-5-2-6-19-45)66-40-41-30-36-54-55(38-41)49-21-8-7-20-48(49)53-26-15-25-47(61(53)54)46-35-37-60-56(39-46)52-24-11-14-29-59(52)64(60)57-27-12-9-22-50(57)51-23-10-13-28-58(51)64/h1-39H,40H2,(H2,65,66,67)
InChIKeyGJXXITBRORSWPA-UHFFFAOYSA-N
XLogP15.18
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.07
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide?
The IUPAC name of 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide (CID 145452740) is 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide is N/C(=N\C(=N/Cc1ccc2c(c1)c1ccccc1c1cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c12)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide?
The InChIKey is GJXXITBRORSWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N3/c65-62(44-33-31-43(32-34-44)42-16-3-1-4-17-42)67-63(45-18-5-2-6-19-45)66-40-41-30-36-54-55(38-41)49-21-8-7-20-48(49)53-26-15-25-47(61(53)54)46-35-37-60-56(39-46)52-24-11-14-29-59(52)64(60)57-27-12-9-22-50(57)51-23-10-13-28-58(51)64/h1-39H,40H2,(H2,65,66,67).
What are the key properties of 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide?
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide has a molecular weight of 854.07 g/mol, XLogP of 15.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 145452740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).