9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile

C26H10N6S — CID 72539976

IUPAC9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
SMILES[C-]#[N+]C(C#N)=C1c2ccc(-c3ccc(-c4ccccc4)s3)cc2-c2nc(C#N)c(C#N)nc21
InChIInChI=1S/C26H10N6S/c1-30-21(14-29)24-17-8-7-16(23-10-9-22(33-23)15-5-3-2-4-6-15)11-18(17)25-26(24)32-20(13-28)19(12-27)31-25/h2-11H
InChIKeyFEWUJLDFGRQSAU-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.80
Rot. Bonds2

About 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile

9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile (PubChem CID 72539976) has the molecular formula C26H10N6S and a molecular weight of 438.48 g/mol. Its IUPAC name is 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
PubChem CID72539976
Molecular FormulaC26H10N6S
Molecular Weight438.48 g/mol
Exact Mass438.07
IUPAC Name9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
SMILES[C-]#[N+]C(C#N)=C1c2ccc(-c3ccc(-c4ccccc4)s3)cc2-c2nc(C#N)c(C#N)nc21
InChIInChI=1S/C26H10N6S/c1-30-21(14-29)24-17-8-7-16(23-10-9-22(33-23)15-5-3-2-4-6-15)11-18(17)25-26(24)32-20(13-28)19(12-27)31-25/h2-11H
InChIKeyFEWUJLDFGRQSAU-UHFFFAOYSA-N
XLogP5.80
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528137
(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
CID 172528133
(9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528076
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 157329307
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 159118453
(17E)-14-bromo-17-[cyano(isocyano)methylidene]-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
CID 172528141
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58012957
2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
CID 58013021
9-(dicyanomethylidene)-6-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 143691854
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(3,4-difluorophenyl)-7-[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012994

Frequently Asked Questions

What is the IUPAC name of 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile (CID 72539976) is 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile is [C-]#[N+]C(C#N)=C1c2ccc(-c3ccc(-c4ccccc4)s3)cc2-c2nc(C#N)c(C#N)nc21.
What is the InChIKey of 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is FEWUJLDFGRQSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10N6S/c1-30-21(14-29)24-17-8-7-16(23-10-9-22(33-23)15-5-3-2-4-6-15)11-18(17)25-26(24)32-20(13-28)19(12-27)31-25/h2-11H.
What are the key properties of 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?
9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 438.48 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[cyano(isocyano)methylidene]-6-(5-phenylthiophen-2-yl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 72539976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).