5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile

C38H14N8 — CID 176589195

IUPAC5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILES[2H]c1c(-c2cc(C#N)cc(C#N)c2)c(-c2cc(C#N)cc(C#N)c2)c([2H])c(-c2cc(C#N)cc([N+]#[C-])c2)c1-c1cc(C#N)cc([N+]#[C-])c1
InChIInChI=1S/C38H14N8/c1-45-33-11-27(21-43)9-31(13-33)37-15-35(29-5-23(17-39)3-24(6-29)18-40)36(30-7-25(19-41)4-26(8-30)20-42)16-38(37)32-10-28(22-44)12-34(14-32)46-2/h3-16H/i15D,16D
InChIKeyJOUSHIKPGSKURU-RAHXUVGXSA-N
MW584.60 g/mol
LogP8.69
Rot. Bonds4

About 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile

5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 176589195) has the molecular formula C38H14N8 and a molecular weight of 584.60 g/mol. Its IUPAC name is 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID176589195
Molecular FormulaC38H14N8
Molecular Weight584.60 g/mol
Exact Mass584.15
IUPAC Name5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILES[2H]c1c(-c2cc(C#N)cc(C#N)c2)c(-c2cc(C#N)cc(C#N)c2)c([2H])c(-c2cc(C#N)cc([N+]#[C-])c2)c1-c1cc(C#N)cc([N+]#[C-])c1
InChIInChI=1S/C38H14N8/c1-45-33-11-27(21-43)9-31(13-33)37-15-35(29-5-23(17-39)3-24(6-29)18-40)36(30-7-25(19-41)4-26(8-30)20-42)16-38(37)32-10-28(22-44)12-34(14-32)46-2/h3-16H/i15D,16D
InChIKeyJOUSHIKPGSKURU-RAHXUVGXSA-N
XLogP8.69
TPSA151.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
CID 58299044
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
3-isocyano-5-methylbenzonitrile
CID 58369567
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
CID 166038644
3-(bromomethyl)-5-isocyanobenzonitrile
CID 58369533
5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153302732
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
CID 158152650
5-[3-(3-cyano-5-isocyanophenyl)-5-[6-[3-(3-cyano-5-isocyanophenyl)-5-(3,5-diisocyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284899
5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
CID 153489575
5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767934

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile (CID 176589195) is 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile is [2H]c1c(-c2cc(C#N)cc(C#N)c2)c(-c2cc(C#N)cc(C#N)c2)c([2H])c(-c2cc(C#N)cc([N+]#[C-])c2)c1-c1cc(C#N)cc([N+]#[C-])c1.
What is the InChIKey of 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is JOUSHIKPGSKURU-RAHXUVGXSA-N. The full InChI is InChI=1S/C38H14N8/c1-45-33-11-27(21-43)9-31(13-33)37-15-35(29-5-23(17-39)3-24(6-29)18-40)36(30-7-25(19-41)4-26(8-30)20-42)16-38(37)32-10-28(22-44)12-34(14-32)46-2/h3-16H/i15D,16D.
What are the key properties of 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 584.60 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 176589195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).