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

C36H10N10O — CID 170402807

IUPAC2-[(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
SMILESN#C/C(c1c(C#N)cc(C#N)cc1C#N)=c1/cnc2c(c1)c1c/c(=C(\C#N)c3c(C#N)cc(C#N)cc3C#N)cnc1c1occc21
InChIInChI=1S/C36H10N10O/c37-9-19-3-21(11-39)32(22(4-19)12-40)30(15-43)25-7-28-29-8-26(18-46-35(29)36-27(1-2-47-36)34(28)45-17-25)31(16-44)33-23(13-41)5-20(10-38)6-24(33)14-42/h1-8,17-18H/b30-25-,31-26-
InChIKeyKJRKOWAKCDIOCY-FNBNKOJXSA-N
MW598.55 g/mol
LogP4.20
Rot. Bonds2

About 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

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 (PubChem CID 170402807) has the molecular formula C36H10N10O and a molecular weight of 598.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170402807
Molecular FormulaC36H10N10O
Molecular Weight598.55 g/mol
Exact Mass598.10
IUPAC Name2-[(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
SMILESN#C/C(c1c(C#N)cc(C#N)cc1C#N)=c1/cnc2c(c1)c1c/c(=C(\C#N)c3c(C#N)cc(C#N)cc3C#N)cnc1c1occc21
InChIInChI=1S/C36H10N10O/c37-9-19-3-21(11-39)32(22(4-19)12-40)30(15-43)25-7-28-29-8-26(18-46-35(29)36-27(1-2-47-36)34(28)45-17-25)31(16-44)33-23(13-41)5-20(10-38)6-24(33)14-42/h1-8,17-18H/b30-25-,31-26-
InChIKeyKJRKOWAKCDIOCY-FNBNKOJXSA-N
XLogP4.20
TPSA229.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
furo[2,3-b]pyridine-4-carbonitrile
CID 133054098
furo[3,2-b]pyridine-6-carbonitrile
CID 46318199
2-hydroxyfuran-3-carbonitrile
CID 69332600
2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
CID 22351674
4-(1,3-oxazol-2-yl)pyridine-3-carbonitrile
CID 82412176
8-hydroxyquinoline-3,6-dicarbonitrile
CID 139640777
5-[(Z)-cyano-[(4Z)-4-[cyano-(3,5-dicyanophenyl)methylidene]-2,5-bis(4-cyanophenyl)cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 118121549
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
2-(1,3-oxazol-2-yl)pyrimidine-5-carbonitrile
CID 71743317
7-(methylaminomethyl)-1-benzofuran-5-carbonitrile
CID 68932212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C/C(c1c(C#N)cc(C#N)cc1C#N)=c1/cnc2c(c1)c1c/c(=C(\C#N)c3c(C#N)cc(C#N)cc3C#N)cnc1c1occc21.
What is the InChIKey of 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?
The InChIKey is KJRKOWAKCDIOCY-FNBNKOJXSA-N. The full InChI is InChI=1S/C36H10N10O/c37-9-19-3-21(11-39)32(22(4-19)12-40)30(15-43)25-7-28-29-8-26(18-46-35(29)36-27(1-2-47-36)34(28)45-17-25)31(16-44)33-23(13-41)5-20(10-38)6-24(33)14-42/h1-8,17-18H/b30-25-,31-26-.
What are the key properties of 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?
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 has a molecular weight of 598.55 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170402807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).