N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide

C52H39N3O — CID 129263557

IUPACN-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide
SMILESNC(N/C(=N/Cc1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C52H39N3O/c53-50(55-51(54-34-35-13-3-1-4-14-35)40-29-25-37(26-30-40)36-15-5-2-6-16-36)39-27-23-38(24-28-39)41-31-32-45-43(33-41)42-17-7-8-18-44(42)52(45)46-19-9-11-21-48(46)56-49-22-12-10-20-47(49)52/h1-33,50H,34,53H2,(H,54,55)
InChIKeyARYAJBKLNKZGAU-UHFFFAOYSA-N
MW721.90 g/mol
LogP11.68
Rot. Bonds7

About N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide

N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide (PubChem CID 129263557) has the molecular formula C52H39N3O and a molecular weight of 721.90 g/mol. Its IUPAC name is N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide
PubChem CID129263557
Molecular FormulaC52H39N3O
Molecular Weight721.90 g/mol
Exact Mass721.31
IUPAC NameN-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide
SMILESNC(N/C(=N/Cc1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C52H39N3O/c53-50(55-51(54-34-35-13-3-1-4-14-35)40-29-25-37(26-30-40)36-15-5-2-6-16-36)39-27-23-38(24-28-39)41-31-32-45-43(33-41)42-17-7-8-18-44(42)52(45)46-19-9-11-21-48(46)56-49-22-12-10-20-47(49)52/h1-33,50H,34,53H2,(H,54,55)
InChIKeyARYAJBKLNKZGAU-UHFFFAOYSA-N
XLogP11.68
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2,4-diphenyl-6-[6-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine
CID 154596947
4-(4-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138476305
2-phenyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,4-oxadiazole
CID 140947158
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
4-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)quinazoline
CID 139306700
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
methane;3-phenyl-9,9'-spirobi[fluorene]
CID 145237340
N-[4-(3-phenylphenyl)phenyl]-N-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138476873
N-[4-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-3-yl-N-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138477818
2,4-diphenyl-6-[4-(6-pyridin-4-ylspiro[fluorene-9,9'-xanthene]-3-yl)phenyl]-1,3,5-triazine
CID 167177935

Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide?
The IUPAC name of N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide (CID 129263557) is N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide?
The canonical SMILES for N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide is NC(N/C(=N/Cc1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide?
The InChIKey is ARYAJBKLNKZGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3O/c53-50(55-51(54-34-35-13-3-1-4-14-35)40-29-25-37(26-30-40)36-15-5-2-6-16-36)39-27-23-38(24-28-39)41-31-32-45-43(33-41)42-17-7-8-18-44(42)52(45)46-19-9-11-21-48(46)56-49-22-12-10-20-47(49)52/h1-33,50H,34,53H2,(H,54,55).
What are the key properties of N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide?
N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide has a molecular weight of 721.90 g/mol, XLogP of 11.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)methyl]-N'-benzyl-4-phenylbenzenecarboximidamide is sourced from PubChem (CID 129263557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).