benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate

C38H27N3O2 — CID 130379250

IUPACbenzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2cccc3c2Oc2ccccc2C32C3=C(CCC=C3)c3ccccc32)nc1
InChIInChI=1S/C38H27N3O2/c39-36(24-11-2-1-3-12-24)43-37(40)25-21-22-33(41-23-25)28-15-10-19-32-35(28)42-34-20-9-8-18-31(34)38(32)29-16-6-4-13-26(29)27-14-5-7-17-30(27)38/h1-4,6-13,15-23,39-40H,5,14H2/b39-36+,40-37-
InChIKeyLTTMXHDDYQGRFT-ICQVTRPHSA-N
MW557.65 g/mol
LogP8.67
Rot. Bonds3

About benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate

benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate (PubChem CID 130379250) has the molecular formula C38H27N3O2 and a molecular weight of 557.65 g/mol. Its IUPAC name is benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
PubChem CID130379250
Molecular FormulaC38H27N3O2
Molecular Weight557.65 g/mol
Exact Mass557.21
IUPAC Namebenzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2cccc3c2Oc2ccccc2C32C3=C(CCC=C3)c3ccccc32)nc1
InChIInChI=1S/C38H27N3O2/c39-36(24-11-2-1-3-12-24)43-37(40)25-21-22-33(41-23-25)28-15-10-19-32-35(28)42-34-20-9-8-18-31(34)38(32)29-16-6-4-13-26(29)27-14-5-7-17-30(27)38/h1-4,6-13,15-23,39-40H,5,14H2/b39-36+,40-37-
InChIKeyLTTMXHDDYQGRFT-ICQVTRPHSA-N
XLogP8.67
TPSA79.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino(phenyl)methyl] 6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
CID 137388448
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
CID 166908674
2,4-diphenyl-6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137388685
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754
spiro[3,4-dihydrofluorene-9,5'-indeno[1,2-b]pyridine]
CID 67968403
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935
2-(3-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,2-dihydro-1,10-phenanthroline
CID 130379946
[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate
CID 155442859
3-[4-[2-methyl-1-(2'-methylspiro[3,4-dihydrofluorene-9,4'-chromene]-3'-yl)propan-2-yl]phenyl]-6-phenylpyridazine
CID 130379859
2-[3-[4-(3-methylspiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 130379025
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-4'-yl-2-pyridinyl)pyrimidine
CID 130379985
benzenecarboximidoyl 4-[2-[2-[4-(N-[4-(9,9-diphenylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]phenyl]benzenecarboximidate
CID 143952644

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate?
The IUPAC name of benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate (CID 130379250) is benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate.
What is the SMILES notation for benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate?
The canonical SMILES for benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2cccc3c2Oc2ccccc2C32C3=C(CCC=C3)c3ccccc32)nc1.
What is the InChIKey of benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate?
The InChIKey is LTTMXHDDYQGRFT-ICQVTRPHSA-N. The full InChI is InChI=1S/C38H27N3O2/c39-36(24-11-2-1-3-12-24)43-37(40)25-21-22-33(41-23-25)28-15-10-19-32-35(28)42-34-20-9-8-18-31(34)38(32)29-16-6-4-13-26(29)27-14-5-7-17-30(27)38/h1-4,6-13,15-23,39-40H,5,14H2/b39-36+,40-37-.
What are the key properties of benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate?
benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate has a molecular weight of 557.65 g/mol, XLogP of 8.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate is sourced from PubChem (CID 130379250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).