N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine

C42H32N2O — CID 167249691

IUPACN'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine
SMILESNC(NC(/C=C/c1ccc(-c2cccc3c2ccc2cc4ccccc4cc23)cc1)c1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C42H32N2O/c43-42(30-9-2-1-3-10-30)44-39(41-27-34-13-6-7-16-40(34)45-41)24-19-28-17-20-29(21-18-28)35-14-8-15-36-37(35)23-22-33-25-31-11-4-5-12-32(31)26-38(33)36/h1-27,39,42,44H,43H2/b24-19+
InChIKeyZBVRMYOCHUHBLD-LYBHJNIJSA-N
MW580.73 g/mol
LogP10.56
Rot. Bonds7

About N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine

N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine (PubChem CID 167249691) has the molecular formula C42H32N2O and a molecular weight of 580.73 g/mol. Its IUPAC name is N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine
PubChem CID167249691
Molecular FormulaC42H32N2O
Molecular Weight580.73 g/mol
Exact Mass580.25
IUPAC NameN'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine
SMILESNC(NC(/C=C/c1ccc(-c2cccc3c2ccc2cc4ccccc4cc23)cc1)c1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C42H32N2O/c43-42(30-9-2-1-3-10-30)44-39(41-27-34-13-6-7-16-40(34)45-41)24-19-28-17-20-29(21-18-28)35-14-8-15-36-37(35)23-22-33-25-31-11-4-5-12-32(31)26-38(33)36/h1-27,39,42,44H,43H2/b24-19+
InChIKeyZBVRMYOCHUHBLD-LYBHJNIJSA-N
XLogP10.56
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(E)-1-[4-(1-benzofuran-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
CID 174309272
N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174309585
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174310362
N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174308585
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
9-naphthalen-1-yl-3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenanthrene;4-[10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]benzo[a]anthracene;2-[10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]dibenzofuran;9-naphthalen-1-yl-3-(10-phenanthren-3-ylanthracen-9-yl)phenanthrene;9-naphthalen-1-yl-3-(10-phenanthren-9-ylanthracen-9-yl)phenanthrene;9-naphthalen-1-yl-3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenanthrene
CID 159975361
11-benzo[a]anthracen-2-ylnaphtho[2,1-b][1]benzofuran
CID 177072140
2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174208468
anthra[2,1-b][1]benzofuran
CID 59403890
4-anthracen-1-ylaniline
CID 18974595
7-prop-1-enyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123861336

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine (CID 167249691) is N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine is NC(NC(/C=C/c1ccc(-c2cccc3c2ccc2cc4ccccc4cc23)cc1)c1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine?
The InChIKey is ZBVRMYOCHUHBLD-LYBHJNIJSA-N. The full InChI is InChI=1S/C42H32N2O/c43-42(30-9-2-1-3-10-30)44-39(41-27-34-13-6-7-16-40(34)45-41)24-19-28-17-20-29(21-18-28)35-14-8-15-36-37(35)23-22-33-25-31-11-4-5-12-32(31)26-38(33)36/h1-27,39,42,44H,43H2/b24-19+.
What are the key properties of N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine?
N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine has a molecular weight of 580.73 g/mol, XLogP of 10.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-benzo[a]anthracen-4-ylphenyl)-1-(1-benzofuran-2-yl)prop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 167249691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).