(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine

C42H31NO — CID 139418385

IUPAC(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1cccc2oc3c(-c4cccc(-c5ccccc5)c4)cccc3c12)c1ccccc1
InChIInChI=1S/C42H31NO/c1-29(31-15-6-3-7-16-31)27-39(43-30(2)32-17-8-4-9-18-32)37-24-14-26-40-41(37)38-25-13-23-36(42(38)44-40)35-22-12-21-34(28-35)33-19-10-5-11-20-33/h3-28H,2H2,1H3/b29-27+,43-39+
InChIKeyKCXFTRCPRVWCRZ-CIFBXTGLSA-N
MW565.72 g/mol
LogP11.48
Rot. Bonds7

About (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine

(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine (PubChem CID 139418385) has the molecular formula C42H31NO and a molecular weight of 565.72 g/mol. Its IUPAC name is (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
PubChem CID139418385
Molecular FormulaC42H31NO
Molecular Weight565.72 g/mol
Exact Mass565.24
IUPAC Name(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1cccc2oc3c(-c4cccc(-c5ccccc5)c4)cccc3c12)c1ccccc1
InChIInChI=1S/C42H31NO/c1-29(31-15-6-3-7-16-31)27-39(43-30(2)32-17-8-4-9-18-32)37-24-14-26-40-41(37)38-25-13-23-36(42(38)44-40)35-22-12-21-34(28-35)33-19-10-5-11-20-33/h3-28H,2H2,1H3/b29-27+,43-39+
InChIKeyKCXFTRCPRVWCRZ-CIFBXTGLSA-N
XLogP11.48
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-phenylphenyl)dibenzofuran-1-ol
CID 155038866
(E)-N-[1-[4-(4-methylphenyl)phenyl]ethenyl]-3-(4-naphthalen-1-ylphenyl)-1-phenylbut-2-en-1-imine
CID 166864208
7-[3-(3,5-diphenylphenyl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 162495178
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725
8-[3-[3-(3-phenylphenyl)phenyl]phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 162495161
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808483
4-(3-dibenzofuran-4-yl-5-phenylphenyl)dibenzofuran
CID 122451689
3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine?
The IUPAC name of (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine (CID 139418385) is (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine?
The canonical SMILES for (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine is C=C(/N=C(\C=C(/C)c1ccccc1)c1cccc2oc3c(-c4cccc(-c5ccccc5)c4)cccc3c12)c1ccccc1.
What is the InChIKey of (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine?
The InChIKey is KCXFTRCPRVWCRZ-CIFBXTGLSA-N. The full InChI is InChI=1S/C42H31NO/c1-29(31-15-6-3-7-16-31)27-39(43-30(2)32-17-8-4-9-18-32)37-24-14-26-40-41(37)38-25-13-23-36(42(38)44-40)35-22-12-21-34(28-35)33-19-10-5-11-20-33/h3-28H,2H2,1H3/b29-27+,43-39+.
What are the key properties of (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine?
(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine has a molecular weight of 565.72 g/mol, XLogP of 11.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine is sourced from PubChem (CID 139418385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).