(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine

C47H34N2O — CID 118229712

IUPAC(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine
SMILES[H]/N=C1C(=C(\N=C(/C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2)/Oc2ccccc2/1
InChIInChI=1S/C47H34N2O/c1-32(49-46(35-19-9-4-10-20-35)47-45(48)43-25-11-12-26-44(43)50-47)36-21-13-22-37(27-36)38-23-14-24-39(28-38)42-30-40(33-15-5-2-6-16-33)29-41(31-42)34-17-7-3-8-18-34/h2-31,48H,1H3/b47-46+,48-45+,49-32+
InChIKeyRTTRWRMSRYBEQR-GPOOKWGMSA-N
MW642.80 g/mol
LogP11.99
Rot. Bonds7

About (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine

(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine (PubChem CID 118229712) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine.

Molecular Properties

Compound Name(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine
PubChem CID118229712
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine
SMILES[H]/N=C1C(=C(\N=C(/C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2)/Oc2ccccc2/1
InChIInChI=1S/C47H34N2O/c1-32(49-46(35-19-9-4-10-20-35)47-45(48)43-25-11-12-26-44(43)50-47)36-21-13-22-37(27-36)38-23-14-24-39(28-38)42-30-40(33-15-5-2-6-16-33)29-41(31-42)34-17-7-3-8-18-34/h2-31,48H,1H3/b47-46+,48-45+,49-32+
InChIKeyRTTRWRMSRYBEQR-GPOOKWGMSA-N
XLogP11.99
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-phenylphenyl)phenyl]ethanimine
CID 170152317
1,3-diphenyl-5-(3-prop-1-en-2-ylphenyl)benzene
CID 145452335
1-[3-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]-N-[1-(4-phenylphenyl)ethenyl]ethanimine
CID 142394381
3-phenyl-N'-prop-1-en-2-ylbenzenecarboximidamide
CID 142515838
1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine
CID 130292214
1-[3-(4-methylphenyl)phenyl]-N-[(1Z)-3-(4-methylphenyl)-1-phenylbuta-1,3-dienyl]ethanimine
CID 144588515
N-[(3,5-diphenylphenyl)-(methylamino)methylidene]-3,5-diphenylbenzenecarboximidamide
CID 137285198
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
(2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine
CID 134285423
N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride
CID 156530281
16-[phenanthren-9-yl-[1-(3-phenylphenyl)ethylideneamino]methylidene]-6-oxa-1-azaoctacyclo[16.13.2.02,14.05,13.07,12.021,32.022,31.024,29]tritriaconta-2(14),3,5(13),7,9,11,18(33),19,22,24,26,28,30-tridecaen-15-imine
CID 167044050
2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 164937283

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
The IUPAC name of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine (CID 118229712) is (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine.
What is the SMILES notation for (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
The canonical SMILES for (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine is [H]/N=C1C(=C(\N=C(/C)c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2)/Oc2ccccc2/1.
What is the InChIKey of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
The InChIKey is RTTRWRMSRYBEQR-GPOOKWGMSA-N. The full InChI is InChI=1S/C47H34N2O/c1-32(49-46(35-19-9-4-10-20-35)47-45(48)43-25-11-12-26-44(43)50-47)36-21-13-22-37(27-36)38-23-14-24-39(28-38)42-30-40(33-15-5-2-6-16-33)29-41(31-42)34-17-7-3-8-18-34/h2-31,48H,1H3/b47-46+,48-45+,49-32+.
What are the key properties of (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine?
(2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine has a molecular weight of 642.80 g/mol, XLogP of 11.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]ethylideneamino]-phenylmethylidene]-1-benzofuran-3-imine is sourced from PubChem (CID 118229712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).