9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile

C23H6N6O — CID 142501709

IUPAC9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(C#N)ccc2-c2c1nnc1c2C(=O)c2cc(C#N)ccc2-1
InChIInChI=1S/C23H6N6O/c24-7-11-1-3-14-16(5-11)18(13(9-26)10-27)22-19(14)20-21(28-29-22)15-4-2-12(8-25)6-17(15)23(20)30/h1-6H
InChIKeyUNXOULMJKLHVJL-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.26
Rot. Bonds

About 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile

9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile (PubChem CID 142501709) has the molecular formula C23H6N6O and a molecular weight of 382.34 g/mol. Its IUPAC name is 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile.

Molecular Properties

Compound Name9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile
PubChem CID142501709
Molecular FormulaC23H6N6O
Molecular Weight382.34 g/mol
Exact Mass382.06
IUPAC Name9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(C#N)ccc2-c2c1nnc1c2C(=O)c2cc(C#N)ccc2-1
InChIInChI=1S/C23H6N6O/c24-7-11-1-3-14-16(5-11)18(13(9-26)10-27)22-19(14)20-21(28-29-22)15-4-2-12(8-25)6-17(15)23(20)30/h1-6H
InChIKeyUNXOULMJKLHVJL-UHFFFAOYSA-N
XLogP3.26
TPSA138.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

9,10-dioxoanthracene-2-carbonitrile
CID 13182761
13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;2-(15,16-difluoro-28-oxo-13-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaenylidene)propanedinitrile;2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaen-13-ylidene)propanedinitrile;2-(28-oxo-13-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaenylidene)propanedinitrile;2-(10,15,16,25-tetrafluoro-28-oxo-13-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene)propanedinitrile
CID 159651325
2-ethylidene-1,3-dioxoindene-5-carbonitrile
CID 145350850
2-(4,5,6,7,15,16,17,18-octafluoro-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaen-9-ylidene)propanedinitrile
CID 142501697
4-[5-oxo-3-(trifluoromethyl)indeno[1,2-c]pyridazin-4-yl]benzonitrile
CID 102141885
2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile
CID 134300922
2-[2,3-bis(4-cyanophenyl)indeno[1,2-b]pyrazin-9-ylidene]propanedinitrile
CID 88562756
9-oxofluorene-3-carbonitrile
CID 1237535
2-[6-cyano-10-oxo-2-(trifluoromethyl)thioxanthen-9-ylidene]propanedinitrile
CID 143578778
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317
2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile
CID 44518591
5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076

Frequently Asked Questions

What is the IUPAC name of 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile?
The IUPAC name of 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile (CID 142501709) is 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile.
What is the SMILES notation for 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile?
The canonical SMILES for 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile is N#CC(C#N)=C1c2cc(C#N)ccc2-c2c1nnc1c2C(=O)c2cc(C#N)ccc2-1.
What is the InChIKey of 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile?
The InChIKey is UNXOULMJKLHVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H6N6O/c24-7-11-1-3-14-16(5-11)18(13(9-26)10-27)22-19(14)20-21(28-29-22)15-4-2-12(8-25)6-17(15)23(20)30/h1-6H.
What are the key properties of 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile?
9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile has a molecular weight of 382.34 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dicyanomethylidene)-20-oxo-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,17-dicarbonitrile is sourced from PubChem (CID 142501709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).