[3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine

C50H37NO — CID 145447273

IUPAC[3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)c1cccc(/C(CC)=c2/c(=C\C)oc3ccc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc23)c1
InChIInChI=1S/C50H37NO/c1-3-39(37-15-12-16-38(29-37)50(51)34-13-6-5-7-14-34)49-46-31-36(26-28-48(46)52-47(49)4-2)33-23-21-32(22-24-33)35-25-27-44-42-19-9-8-17-40(42)41-18-10-11-20-43(41)45(44)30-35/h4-31,51H,3H2,1-2H3/b47-4+,49-39+,51-50+
InChIKeyZKGIJFUPBRSGSU-QUICDMMZSA-N
MW667.85 g/mol
LogP12.05
Rot. Bonds6

About [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine

[3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine (PubChem CID 145447273) has the molecular formula C50H37NO and a molecular weight of 667.85 g/mol. Its IUPAC name is [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine.

Molecular Properties

Compound Name[3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine
PubChem CID145447273
Molecular FormulaC50H37NO
Molecular Weight667.85 g/mol
Exact Mass667.29
IUPAC Name[3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)c1cccc(/C(CC)=c2/c(=C\C)oc3ccc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc23)c1
InChIInChI=1S/C50H37NO/c1-3-39(37-15-12-16-38(29-37)50(51)34-13-6-5-7-14-34)49-46-31-36(26-28-48(46)52-47(49)4-2)33-23-21-32(22-24-33)35-25-27-44-42-19-9-8-17-40(42)41-18-10-11-20-43(41)45(44)30-35/h4-31,51H,3H2,1-2H3/b47-4+,49-39+,51-50+
InChIKeyZKGIJFUPBRSGSU-QUICDMMZSA-N
XLogP12.05
TPSA36.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dibenzofuran-2-yl-(3-phenylphenyl)methanimine
CID 167230437
dibenzofuran-3-amine;phenyl-[3-[3-[C-phenyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]phenyl]phenyl]methanimine
CID 145441666
dibenzofuran-2-yl(phenyl)methanimine
CID 167230325
[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-phenylmethanimine
CID 145447832
2-[3-(4-phenylphenyl)phenyl]-8-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118349959
N-[4-[4-[3-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296581
N-[4-[3-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296561
3-(3-phenylbenzenecarboximidoyl)aniline
CID 145441675
N,N-bis(4-dibenzofuran-2-ylphenyl)-3-triphenylen-2-ylaniline
CID 118214693
2-phenyl-4-(4-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407713
6-[3-(3-triphenylen-2-ylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163594432
2-(10-dibenzofuran-2-yltriphenylen-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166925794

Frequently Asked Questions

What is the IUPAC name of [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine?
The IUPAC name of [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine (CID 145447273) is [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine.
What is the SMILES notation for [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine?
The canonical SMILES for [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine is [H]/N=C(\c1ccccc1)c1cccc(/C(CC)=c2/c(=C\C)oc3ccc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc23)c1.
What is the InChIKey of [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine?
The InChIKey is ZKGIJFUPBRSGSU-QUICDMMZSA-N. The full InChI is InChI=1S/C50H37NO/c1-3-39(37-15-12-16-38(29-37)50(51)34-13-6-5-7-14-34)49-46-31-36(26-28-48(46)52-47(49)4-2)33-23-21-32(22-24-33)35-25-27-44-42-19-9-8-17-40(42)41-18-10-11-20-43(41)45(44)30-35/h4-31,51H,3H2,1-2H3/b47-4+,49-39+,51-50+.
What are the key properties of [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine?
[3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine has a molecular weight of 667.85 g/mol, XLogP of 12.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E)-1-[(2E)-2-ethylidene-5-(4-triphenylen-2-ylphenyl)-1-benzofuran-3-ylidene]propyl]phenyl]-phenylmethanimine is sourced from PubChem (CID 145447273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).