[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate

C39H28N2OS — CID 155442859

IUPAC[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate
SMILES[H]/N=C(/SC(N)c1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C39H28N2OS/c40-37(26-11-2-1-3-12-26)43-38(41)27-23-21-25(22-24-27)28-15-10-19-34-36(28)42-35-20-9-8-18-33(35)39(34)31-16-6-4-13-29(31)30-14-5-7-17-32(30)39/h1-24,38,40H,41H2/b40-37+
InChIKeyDVFHNJYVLVIKPQ-UKRDSVFVSA-N
MW572.73 g/mol
LogP9.54
Rot. Bonds4

About [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate

[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate (PubChem CID 155442859) has the molecular formula C39H28N2OS and a molecular weight of 572.73 g/mol. Its IUPAC name is [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate.

Molecular Properties

Compound Name[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate
PubChem CID155442859
Molecular FormulaC39H28N2OS
Molecular Weight572.73 g/mol
Exact Mass572.19
IUPAC Name[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate
SMILES[H]/N=C(/SC(N)c1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C39H28N2OS/c40-37(26-11-2-1-3-12-26)43-38(41)27-23-21-25(22-24-27)28-15-10-19-34-36(28)42-35-20-9-8-18-33(35)39(34)31-16-6-4-13-29(31)30-14-5-7-17-32(30)39/h1-24,38,40H,41H2/b40-37+
InChIKeyDVFHNJYVLVIKPQ-UKRDSVFVSA-N
XLogP9.54
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
CID 166908204
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
[amino(phenyl)methyl] 6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
CID 137388448
2,4'-diphenyl-9,9'-spirobi[xanthene];3,4'-diphenyl-9,9'-spirobi[xanthene];4,4'-diphenyl-9,9'-spirobi[xanthene]
CID 161440749
CID 146184431
CID 146184431
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
CID 166908674
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388774
(Z)-4-imino-1-phenyl-4-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)but-2-en-1-amine
CID 155443498
4-(9,9-dimethylfluoren-3-yl)-9,9-diphenylxanthene
CID 170018659

Frequently Asked Questions

What is the IUPAC name of [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate?
The IUPAC name of [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate (CID 155442859) is [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate.
What is the SMILES notation for [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate?
The canonical SMILES for [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate is [H]/N=C(/SC(N)c1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate?
The InChIKey is DVFHNJYVLVIKPQ-UKRDSVFVSA-N. The full InChI is InChI=1S/C39H28N2OS/c40-37(26-11-2-1-3-12-26)43-38(41)27-23-21-25(22-24-27)28-15-10-19-34-36(28)42-35-20-9-8-18-33(35)39(34)31-16-6-4-13-29(31)30-14-5-7-17-32(30)39/h1-24,38,40H,41H2/b40-37+.
What are the key properties of [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate?
[amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate has a molecular weight of 572.73 g/mol, XLogP of 9.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)methyl] benzenecarboximidothioate is sourced from PubChem (CID 155442859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).