3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile

C44H25N3O2 — CID 169061570

IUPAC3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c1
InChIInChI=1S/C44H25N3O2/c1-46-33-22-28(27-45)23-36(26-33)47(34-16-10-29(11-17-34)31-14-20-43-39(24-31)37-6-2-4-8-41(37)48-43)35-18-12-30(13-19-35)32-15-21-44-40(25-32)38-7-3-5-9-42(38)49-44/h2-26H
InChIKeySQFCLHFADUORJF-UHFFFAOYSA-N
MW627.70 g/mol
LogP12.71
Rot. Bonds5

About 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile

3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile (PubChem CID 169061570) has the molecular formula C44H25N3O2 and a molecular weight of 627.70 g/mol. Its IUPAC name is 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
PubChem CID169061570
Molecular FormulaC44H25N3O2
Molecular Weight627.70 g/mol
Exact Mass627.19
IUPAC Name3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c1
InChIInChI=1S/C44H25N3O2/c1-46-33-22-28(27-45)23-36(26-33)47(34-16-10-29(11-17-34)31-14-20-43-39(24-31)37-6-2-4-8-41(37)48-43)35-18-12-30(13-19-35)32-15-21-44-40(25-32)38-7-3-5-9-42(38)49-44/h2-26H
InChIKeySQFCLHFADUORJF-UHFFFAOYSA-N
XLogP12.71
TPSA57.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
CID 169061326
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
4-[4-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)phenyl]benzene-1,2-dicarbonitrile
CID 169061488
1-N,3-N,5-N-tris(4-dibenzofuran-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605062
5-[4-[3,5-di(dibenzofuran-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 146354582
3-N,3-N-bis(4-dibenzofuran-2-ylphenyl)-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605075
N-(4-dibenzofuran-2-ylphenyl)-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 118405810
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(N-(4-dibenzofuran-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022088
3-dibenzofuran-2-yl-N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 118428337
4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061480

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile?
The IUPAC name of 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile (CID 169061570) is 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile.
What is the SMILES notation for 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile?
The canonical SMILES for 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c1.
What is the InChIKey of 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile?
The InChIKey is SQFCLHFADUORJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O2/c1-46-33-22-28(27-45)23-36(26-33)47(34-16-10-29(11-17-34)31-14-20-43-39(24-31)37-6-2-4-8-41(37)48-43)35-18-12-30(13-19-35)32-15-21-44-40(25-32)38-7-3-5-9-42(38)49-44/h2-26H.
What are the key properties of 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile?
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile has a molecular weight of 627.70 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile is sourced from PubChem (CID 169061570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).