5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile

C36H17N7 — CID 169061473

IUPAC5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4cc(C#N)cc(C#N)c4)cc3)c3cc(C#N)cc([N+]#[C-])c3)cc2)c1
InChIInChI=1S/C36H17N7/c1-41-32-15-26(22-39)14-31(18-32)29-5-9-35(10-6-29)43(36-17-27(23-40)16-33(19-36)42-2)34-7-3-28(4-8-34)30-12-24(20-37)11-25(13-30)21-38/h3-19H
InChIKeyOWUXPMBYXFGHRE-UHFFFAOYSA-N
MW547.58 g/mol
LogP9.08
Rot. Bonds5

About 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile

5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 169061473) has the molecular formula C36H17N7 and a molecular weight of 547.58 g/mol. Its IUPAC name is 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
PubChem CID169061473
Molecular FormulaC36H17N7
Molecular Weight547.58 g/mol
Exact Mass547.15
IUPAC Name5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4cc(C#N)cc(C#N)c4)cc3)c3cc(C#N)cc([N+]#[C-])c3)cc2)c1
InChIInChI=1S/C36H17N7/c1-41-32-15-26(22-39)14-31(18-32)29-5-9-35(10-6-29)43(36-17-27(23-40)16-33(19-36)42-2)34-7-3-28(4-8-34)30-12-24(20-37)11-25(13-30)21-38/h3-19H
InChIKeyOWUXPMBYXFGHRE-UHFFFAOYSA-N
XLogP9.08
TPSA107.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061480
4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061626
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
CID 169061570
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
CID 169061326

Frequently Asked Questions

What is the IUPAC name of 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile (CID 169061473) is 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4cc(C#N)cc(C#N)c4)cc3)c3cc(C#N)cc([N+]#[C-])c3)cc2)c1.
What is the InChIKey of 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is OWUXPMBYXFGHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17N7/c1-41-32-15-26(22-39)14-31(18-32)29-5-9-35(10-6-29)43(36-17-27(23-40)16-33(19-36)42-2)34-7-3-28(4-8-34)30-12-24(20-37)11-25(13-30)21-38/h3-19H.
What are the key properties of 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile?
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 547.58 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 169061473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).