[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate

C29H26N2O2 — CID 166908466

IUPAC[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate
SMILES[H]/N=C(\OC(N)c1ccccc1)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3(C)C)cc1
InChIInChI=1S/C29H26N2O2/c1-29(2)23-10-6-7-11-25(23)32-26-18-22(16-17-24(26)29)19-12-14-21(15-13-19)28(31)33-27(30)20-8-4-3-5-9-20/h3-18,27,31H,30H2,1-2H3/b31-28-
InChIKeyKARTXDFTEOVCRE-PNOGMODKSA-N
MW434.54 g/mol
LogP6.78
Rot. Bonds4

About [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate

[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate (PubChem CID 166908466) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate.

Molecular Properties

Compound Name[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate
PubChem CID166908466
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate
SMILES[H]/N=C(\OC(N)c1ccccc1)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3(C)C)cc1
InChIInChI=1S/C29H26N2O2/c1-29(2)23-10-6-7-11-25(23)32-26-18-22(16-17-24(26)29)19-12-14-21(15-13-19)28(31)33-27(30)20-8-4-3-5-9-20/h3-18,27,31H,30H2,1-2H3/b31-28-
InChIKeyKARTXDFTEOVCRE-PNOGMODKSA-N
XLogP6.78
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.78
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-dimethyl-2-[4-(5-phenyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]xanthen-3-yl]benzenecarboximidate
CID 166908890
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
CID 166908674
[amino(phenyl)methyl] 6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
CID 137388448
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
CID 166908204
3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene
CID 166679254
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)benzenecarboximidate
CID 138574131
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573332
2-(9,9-dimethylxanthen-2-yl)-9,9-dimethylxanthene
CID 70935955
3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylxanthene
CID 177297955
[amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate
CID 155470657
benzenecarboximidoyl 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573508
CID 166569822
CID 166569822

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate?
The IUPAC name of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate (CID 166908466) is [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate.
What is the SMILES notation for [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate?
The canonical SMILES for [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate is [H]/N=C(\OC(N)c1ccccc1)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3(C)C)cc1.
What is the InChIKey of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate?
The InChIKey is KARTXDFTEOVCRE-PNOGMODKSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-29(2)23-10-6-7-11-25(23)32-26-18-22(16-17-24(26)29)19-12-14-21(15-13-19)28(31)33-27(30)20-8-4-3-5-9-20/h3-18,27,31H,30H2,1-2H3/b31-28-.
What are the key properties of [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate?
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate has a molecular weight of 434.54 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate is sourced from PubChem (CID 166908466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).