3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile

C34H17N5O — CID 169061326

IUPAC3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc([N+]#[C-])c([N+]#[C-])c2)c1
InChIInChI=1S/C34H17N5O/c1-36-24-17-22(21-35)18-27(19-24)39(26-15-16-31(37-2)32(20-26)38-3)25-13-11-23(12-14-25)28-8-6-9-30-29-7-4-5-10-33(29)40-34(28)30/h4-20H
InChIKeyGFJFCMZBPHKCDX-UHFFFAOYSA-N
MW511.54 g/mol
LogP10.25
Rot. Bonds4

About 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile

3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile (PubChem CID 169061326) has the molecular formula C34H17N5O and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
PubChem CID169061326
Molecular FormulaC34H17N5O
Molecular Weight511.54 g/mol
Exact Mass511.14
IUPAC Name3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc([N+]#[C-])c([N+]#[C-])c2)c1
InChIInChI=1S/C34H17N5O/c1-36-24-17-22(21-35)18-27(19-24)39(26-15-16-31(37-2)32(20-26)38-3)25-13-11-23(12-14-25)28-8-6-9-30-29-7-4-5-10-33(29)40-34(28)30/h4-20H
InChIKeyGFJFCMZBPHKCDX-UHFFFAOYSA-N
XLogP10.25
TPSA53.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline
CID 169061655
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
CID 169061570
4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]benzonitrile
CID 169061620
4-(N-dibenzofuran-2-yl-4-dibenzofuran-4-ylanilino)benzene-1,2-dicarbonitrile
CID 169061658
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061480
2,6-bis(4-dibenzofuran-4-ylphenyl)benzene-1,4-dicarbonitrile
CID 90393112
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634
3-N-dibenzofuran-2-yl-1-N-(4-dibenzofuran-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605105
N-(4-dibenzofuran-4-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 58113345
3-dibenzofuran-4-yl-5-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]benzonitrile
CID 90393086

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile?
The IUPAC name of 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile (CID 169061326) is 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile.
What is the SMILES notation for 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile?
The canonical SMILES for 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc([N+]#[C-])c([N+]#[C-])c2)c1.
What is the InChIKey of 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile?
The InChIKey is GFJFCMZBPHKCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N5O/c1-36-24-17-22(21-35)18-27(19-24)39(26-15-16-31(37-2)32(20-26)38-3)25-13-11-23(12-14-25)28-8-6-9-30-29-7-4-5-10-33(29)40-34(28)30/h4-20H.
What are the key properties of 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile?
3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile has a molecular weight of 511.54 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile is sourced from PubChem (CID 169061326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).