(E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine

C46H35N3O — CID 144969184

IUPAC(E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine
SMILESC=C(c1cc(-c2ccc(C3=NCCC=C3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1)c1c(/N=C(\C)c2ccccc2)oc2ccccc12
InChIInChI=1S/C46H35N3O/c1-31(45-41-14-6-7-17-44(41)50-46(45)49-32(2)33-12-4-3-5-13-33)38-28-39(34-18-22-36(23-19-34)42-15-8-10-26-47-42)30-40(29-38)35-20-24-37(25-21-35)43-16-9-11-27-48-43/h3-10,12-26,28-30H,1,11,27H2,2H3/b49-32+
InChIKeyDVTRWZUBYSABEE-XIUAEUSBSA-N
MW645.81 g/mol
LogP11.78
Rot. Bonds8

About (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine

(E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine (PubChem CID 144969184) has the molecular formula C46H35N3O and a molecular weight of 645.81 g/mol. Its IUPAC name is (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine.

Molecular Properties

Compound Name(E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine
PubChem CID144969184
Molecular FormulaC46H35N3O
Molecular Weight645.81 g/mol
Exact Mass645.28
IUPAC Name(E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine
SMILESC=C(c1cc(-c2ccc(C3=NCCC=C3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1)c1c(/N=C(\C)c2ccccc2)oc2ccccc12
InChIInChI=1S/C46H35N3O/c1-31(45-41-14-6-7-17-44(41)50-46(45)49-32(2)33-12-4-3-5-13-33)38-28-39(34-18-22-36(23-19-34)42-15-8-10-26-47-42)30-40(29-38)35-20-24-37(25-21-35)43-16-9-11-27-48-43/h3-10,12-26,28-30H,1,11,27H2,2H3/b49-32+
InChIKeyDVTRWZUBYSABEE-XIUAEUSBSA-N
XLogP11.78
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[5-(2,3-dihydropyridin-6-yl)-2-pyridinyl]triphenylen-2-yl]-5-pyridin-2-ylpyridine
CID 130312567
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenyl-2-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130262495
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-(3,5-dipyridin-2-ylphenyl)-2-phenylpyrimidine
CID 171585229
4-(4-dibenzofuran-2-ylphenyl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262632
2-[4-[3-[9-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]phenyl]pyridine
CID 140814590
(4-phenylphenyl)-(2-pyridin-2-yl-1-benzofuran-3-yl)methanone
CID 122208629
17-pyridin-2-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 176783543
2-[4-(6-dibenzofuran-2-ylnaphthalen-2-yl)phenyl]pyridine
CID 171056233
4-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 147189699
2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130262131
2-[3-(2,8-diphenyldibenzofuran-4-yl)phenyl]pyridine
CID 153423338
4-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 158338407

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine?
The IUPAC name of (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine (CID 144969184) is (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine.
What is the SMILES notation for (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine?
The canonical SMILES for (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine is C=C(c1cc(-c2ccc(C3=NCCC=C3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1)c1c(/N=C(\C)c2ccccc2)oc2ccccc12.
What is the InChIKey of (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine?
The InChIKey is DVTRWZUBYSABEE-XIUAEUSBSA-N. The full InChI is InChI=1S/C46H35N3O/c1-31(45-41-14-6-7-17-44(41)50-46(45)49-32(2)33-12-4-3-5-13-33)38-28-39(34-18-22-36(23-19-34)42-15-8-10-26-47-42)30-40(29-38)35-20-24-37(25-21-35)43-16-9-11-27-48-43/h3-10,12-26,28-30H,1,11,27H2,2H3/b49-32+.
What are the key properties of (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine?
(E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine has a molecular weight of 645.81 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[3-[4-(2,3-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]ethenyl]-1-benzofuran-2-yl]-1-phenylethanimine is sourced from PubChem (CID 144969184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).