1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine

C56H53N3O — CID 142453100

IUPAC1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine
SMILESC=N/C(=C\Cc1ccccc1)c1ccccc1.CN.Cc1cccc(-c2cc(-c3cccc(Cc4ccccc4)c3)c3c(c2)oc2ccccc23)c1.NCc1ccccc1
InChIInChI=1S/C32H24O.C16H15N.C7H9N.CH5N/c1-22-9-7-13-25(17-22)27-20-29(32-28-15-5-6-16-30(28)33-31(32)21-27)26-14-8-12-24(19-26)18-23-10-3-2-4-11-23;1-17-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14;8-6-7-4-2-1-3-5-7;1-2/h2-17,19-21H,18H2,1H3;2-11,13H,1,12H2;1-5H,6,8H2;2H2,1H3/b;16-13-;;
InChIKeySNMHCYOVNRBJKB-HRCOCHKWSA-N
MW784.06 g/mol
LogP13.51
Rot. Bonds9

About 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine

1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine (PubChem CID 142453100) has the molecular formula C56H53N3O and a molecular weight of 784.06 g/mol. Its IUPAC name is 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine.

Molecular Properties

Compound Name1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine
PubChem CID142453100
Molecular FormulaC56H53N3O
Molecular Weight784.06 g/mol
Exact Mass783.42
IUPAC Name1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine
SMILESC=N/C(=C\Cc1ccccc1)c1ccccc1.CN.Cc1cccc(-c2cc(-c3cccc(Cc4ccccc4)c3)c3c(c2)oc2ccccc23)c1.NCc1ccccc1
InChIInChI=1S/C32H24O.C16H15N.C7H9N.CH5N/c1-22-9-7-13-25(17-22)27-20-29(32-28-15-5-6-16-30(28)33-31(32)21-27)26-14-8-12-24(19-26)18-23-10-3-2-4-11-23;1-17-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14;8-6-7-4-2-1-3-5-7;1-2/h2-17,19-21H,18H2,1H3;2-11,13H,1,12H2;1-5H,6,8H2;2H2,1H3/b;16-13-;;
InChIKeySNMHCYOVNRBJKB-HRCOCHKWSA-N
XLogP13.51
TPSA77.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.06
LogP ≤ 513.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3-benzylphenyl)dibenzofuran-4-yl]phenyl]methanamine;methanamine;phenylmethanamine;phenylmethanimine;toluene
CID 142453044
2-dibenzofuran-1-yl-4-(3-methylphenyl)-6-(3-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine
CID 177112488
benzenecarboximidamide;8-[7'-(3-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene;phenylmethanamine
CID 164569188
3-dibenzofuran-3-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249915
3-(3-methylphenyl)dibenzofuran
CID 70924364
1-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-(3-methylphenyl)dibenzofuran
CID 159095714
N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
CID 145299244
N-methyl-N-[2-(methylamino)-5-[10-[4-[(Z)-1-(methylideneamino)-3-(3-phenylphenyl)prop-1-enyl]phenyl]anthracen-9-yl]phenyl]hydroxylamine;toluene;yttrium
CID 167485295
3-methyl-1-phenyldibenzofuran
CID 129266933
3-phenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170249878
3-benzyldibenzofuran;hydrazine;methanimine
CID 142504911
6-[10-(3-phenyldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 162140725

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine?
The IUPAC name of 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine (CID 142453100) is 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine.
What is the SMILES notation for 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine?
The canonical SMILES for 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine is C=N/C(=C\Cc1ccccc1)c1ccccc1.CN.Cc1cccc(-c2cc(-c3cccc(Cc4ccccc4)c3)c3c(c2)oc2ccccc23)c1.NCc1ccccc1.
What is the InChIKey of 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine?
The InChIKey is SNMHCYOVNRBJKB-HRCOCHKWSA-N. The full InChI is InChI=1S/C32H24O.C16H15N.C7H9N.CH5N/c1-22-9-7-13-25(17-22)27-20-29(32-28-15-5-6-16-30(28)33-31(32)21-27)26-14-8-12-24(19-26)18-23-10-3-2-4-11-23;1-17-16(15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14;8-6-7-4-2-1-3-5-7;1-2/h2-17,19-21H,18H2,1H3;2-11,13H,1,12H2;1-5H,6,8H2;2H2,1H3/b;16-13-;;.
What are the key properties of 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine?
1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine has a molecular weight of 784.06 g/mol, XLogP of 13.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine is sourced from PubChem (CID 142453100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).