7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide

C39H33N3O2 — CID 144964159

IUPAC7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide
SMILESC/C=C(/N=C(/N=C(\N)c1ccc2c(c1)Oc1c(ccc3c1oc1ccccc13)C2(C)C)c1ccccc1C)c1ccccc1
InChIInChI=1S/C39H33N3O2/c1-5-32(25-14-7-6-8-15-25)41-38(27-16-10-9-13-24(27)2)42-37(40)26-19-21-30-34(23-26)44-36-31(39(30,3)4)22-20-29-28-17-11-12-18-33(28)43-35(29)36/h5-23H,1-4H3,(H2,40,41,42)/b32-5+
InChIKeyJAJHXFZEPFDHTK-HXMLLKBMSA-N
MW575.71 g/mol
LogP9.54
Rot. Bonds4

About 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide

7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide (PubChem CID 144964159) has the molecular formula C39H33N3O2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide.

Molecular Properties

Compound Name7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide
PubChem CID144964159
Molecular FormulaC39H33N3O2
Molecular Weight575.71 g/mol
Exact Mass575.26
IUPAC Name7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide
SMILESC/C=C(/N=C(/N=C(\N)c1ccc2c(c1)Oc1c(ccc3c1oc1ccccc13)C2(C)C)c1ccccc1C)c1ccccc1
InChIInChI=1S/C39H33N3O2/c1-5-32(25-14-7-6-8-15-25)41-38(27-16-10-9-13-24(27)2)42-37(40)26-19-21-30-34(23-26)44-36-31(39(30,3)4)22-20-29-28-17-11-12-18-33(28)43-35(29)36/h5-23H,1-4H3,(H2,40,41,42)/b32-5+
InChIKeyJAJHXFZEPFDHTK-HXMLLKBMSA-N
XLogP9.54
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide?
The IUPAC name of 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide (CID 144964159) is 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide.
What is the SMILES notation for 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide?
The canonical SMILES for 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide is C/C=C(/N=C(/N=C(\N)c1ccc2c(c1)Oc1c(ccc3c1oc1ccccc13)C2(C)C)c1ccccc1C)c1ccccc1.
What is the InChIKey of 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide?
The InChIKey is JAJHXFZEPFDHTK-HXMLLKBMSA-N. The full InChI is InChI=1S/C39H33N3O2/c1-5-32(25-14-7-6-8-15-25)41-38(27-16-10-9-13-24(27)2)42-37(40)26-19-21-30-34(23-26)44-36-31(39(30,3)4)22-20-29-28-17-11-12-18-33(28)43-35(29)36/h5-23H,1-4H3,(H2,40,41,42)/b32-5+.
What are the key properties of 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide?
7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide has a molecular weight of 575.71 g/mol, XLogP of 9.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide is sourced from PubChem (CID 144964159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).