4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile

C36H10N10S — CID 170528859

IUPAC4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile
SMILES[2H]c1c(C#N)c([2H])c([N+]#[C-])c(/C([N+]#[C-])=c2\cnc3c(c2)c2sccc2c2c/c(=C(/C#N)c4c(C#N)c([2H])c([N+]#[C-])c([2H])c4C#N)cnc23)c1C#N
InChIInChI=1S/C36H10N10S/c1-42-25-8-21(14-39)31(22(9-25)15-40)29(16-41)23-10-27-26-4-5-47-36(26)28-11-24(18-46-35(28)34(27)45-17-23)33(44-3)32-20(13-38)6-19(12-37)7-30(32)43-2/h4-11,17-18H/b29-23+,33-24+/i6D,7D,8D,9D
InChIKeyLFNIANVIEVVVNY-LUQYLPMPSA-N
MW618.64 g/mol
LogP6.38
Rot. Bonds2

About 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile

4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 170528859) has the molecular formula C36H10N10S and a molecular weight of 618.64 g/mol. Its IUPAC name is 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile
PubChem CID170528859
Molecular FormulaC36H10N10S
Molecular Weight618.64 g/mol
Exact Mass618.11
IUPAC Name4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile
SMILES[2H]c1c(C#N)c([2H])c([N+]#[C-])c(/C([N+]#[C-])=c2\cnc3c(c2)c2sccc2c2c/c(=C(/C#N)c4c(C#N)c([2H])c([N+]#[C-])c([2H])c4C#N)cnc23)c1C#N
InChIInChI=1S/C36H10N10S/c1-42-25-8-21(14-39)31(22(9-25)15-40)29(16-41)23-10-27-26-4-5-47-36(26)28-11-24(18-46-35(28)34(27)45-17-23)33(44-3)32-20(13-38)6-19(12-37)7-30(32)43-2/h4-11,17-18H/b29-23+,33-24+/i6D,7D,8D,9D
InChIKeyLFNIANVIEVVVNY-LUQYLPMPSA-N
XLogP6.38
TPSA157.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-cyano-[(9E)-9-[cyano-(2,4,6-tricyanophenyl)methylidene]furo[3,2-f][4,7]phenanthrolin-6-ylidene]methyl]benzene-1,3,5-tricarbonitrile
CID 170402807
4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile
CID 170528785
2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile
CID 170528758
5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile
CID 170528805
8-isocyano-1,10-phenanthroline-3-carbonitrile
CID 88853098
2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile
CID 170528730
4,7-dichloro-1-benzothiophene-5-carbonitrile
CID 91882062
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
CID 156623495
2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739754
2-[3-cyano-4-[2-(2-cyano-4-isocyanophenyl)-7-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
CID 171739730

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile (CID 170528859) is 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile is [2H]c1c(C#N)c([2H])c([N+]#[C-])c(/C([N+]#[C-])=c2\cnc3c(c2)c2sccc2c2c/c(=C(/C#N)c4c(C#N)c([2H])c([N+]#[C-])c([2H])c4C#N)cnc23)c1C#N.
What is the InChIKey of 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile?
The InChIKey is LFNIANVIEVVVNY-LUQYLPMPSA-N. The full InChI is InChI=1S/C36H10N10S/c1-42-25-8-21(14-39)31(22(9-25)15-40)29(16-41)23-10-27-26-4-5-47-36(26)28-11-24(18-46-35(28)34(27)45-17-23)33(44-3)32-20(13-38)6-19(12-37)7-30(32)43-2/h4-11,17-18H/b29-23+,33-24+/i6D,7D,8D,9D.
What are the key properties of 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile?
4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 618.64 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 170528859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).