[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

C43H36N4O3 — CID 166908890

IUPAC[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
SMILES[H]/N=C(\OC(N)c1ccccc1)c1ccc(-c2cc3c(cc2-c2ccc(C4NN=C(c5ccccc5)O4)cc2)C(C)(C)c2ccccc2O3)cc1
InChIInChI=1S/C43H36N4O3/c1-43(2)35-15-9-10-16-37(35)48-38-26-34(28-17-21-30(22-18-28)40(45)49-39(44)29-11-5-3-6-12-29)33(25-36(38)43)27-19-23-32(24-20-27)42-47-46-41(50-42)31-13-7-4-8-14-31/h3-26,39,42,45,47H,44H2,1-2H3/b45-40-
InChIKeyXPSMPVMUFNWCBW-XULXBNCXSA-N
MW656.79 g/mol
LogP9.43
Rot. Bonds7

About [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

[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 (PubChem CID 166908890) has the molecular formula C43H36N4O3 and a molecular weight of 656.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166908890
Molecular FormulaC43H36N4O3
Molecular Weight656.79 g/mol
Exact Mass656.28
IUPAC Name[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
SMILES[H]/N=C(\OC(N)c1ccccc1)c1ccc(-c2cc3c(cc2-c2ccc(C4NN=C(c5ccccc5)O4)cc2)C(C)(C)c2ccccc2O3)cc1
InChIInChI=1S/C43H36N4O3/c1-43(2)35-15-9-10-16-37(35)48-38-26-34(28-17-21-30(22-18-28)40(45)49-39(44)29-11-5-3-6-12-29)33(25-36(38)43)27-19-23-32(24-20-27)42-47-46-41(50-42)31-13-7-4-8-14-31/h3-26,39,42,45,47H,44H2,1-2H3/b45-40-
InChIKeyXPSMPVMUFNWCBW-XULXBNCXSA-N
XLogP9.43
TPSA101.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-3-yl)benzenecarboximidate
CID 166908466
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
CID 166908674
2-bromo-9,9-dimethyl-3-phenylxanthene
CID 164575078
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
CID 166908204
[amino(phenyl)methyl] 6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridine-3-carboximidate
CID 137388448
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
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
[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
2-(9,9-dimethylxanthen-2-yl)-9,9-dimethylxanthene
CID 70935955
5,5-dimethyl-3-phenylchromeno[2,3-c]pyridine
CID 158580057
CID 166569822
CID 166569822

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\OC(N)c1ccccc1)c1ccc(-c2cc3c(cc2-c2ccc(C4NN=C(c5ccccc5)O4)cc2)C(C)(C)c2ccccc2O3)cc1.
What is the InChIKey of [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?
The InChIKey is XPSMPVMUFNWCBW-XULXBNCXSA-N. The full InChI is InChI=1S/C43H36N4O3/c1-43(2)35-15-9-10-16-37(35)48-38-26-34(28-17-21-30(22-18-28)40(45)49-39(44)29-11-5-3-6-12-29)33(25-36(38)43)27-19-23-32(24-20-27)42-47-46-41(50-42)31-13-7-4-8-14-31/h3-26,39,42,45,47H,44H2,1-2H3/b45-40-.
What are the key properties of [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?
[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 has a molecular weight of 656.79 g/mol, XLogP of 9.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166908890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).