5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile

C26H4N14 — CID 170403983

IUPAC5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile
SMILESN#C/C(c1c(C#N)nc(C#N)nc1C#N)=c1/cc/c(=C(/C#N)c2c(C#N)nc(C#N)nc2C#N)c2nccnc12
InChIInChI=1S/C26H4N14/c27-5-15(23-17(7-29)37-21(11-33)38-18(23)8-30)13-1-2-14(26-25(13)35-3-4-36-26)16(6-28)24-19(9-31)39-22(12-34)40-20(24)10-32/h1-4H/b15-13+,16-14+
InChIKeyGQKRVBYRPROBNJ-WXUKJITCSA-N
MW512.42 g/mol
LogP-0.11
Rot. Bonds2

About 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile

5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile (PubChem CID 170403983) has the molecular formula C26H4N14 and a molecular weight of 512.42 g/mol. Its IUPAC name is 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile.

Molecular Properties

Compound Name5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile
PubChem CID170403983
Molecular FormulaC26H4N14
Molecular Weight512.42 g/mol
Exact Mass512.07
IUPAC Name5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile
SMILESN#C/C(c1c(C#N)nc(C#N)nc1C#N)=c1/cc/c(=C(/C#N)c2c(C#N)nc(C#N)nc2C#N)c2nccnc12
InChIInChI=1S/C26H4N14/c27-5-15(23-17(7-29)37-21(11-33)38-18(23)8-30)13-1-2-14(26-25(13)35-3-4-36-26)16(6-28)24-19(9-31)39-22(12-34)40-20(24)10-32/h1-4H/b15-13+,16-14+
InChIKeyGQKRVBYRPROBNJ-WXUKJITCSA-N
XLogP-0.11
TPSA267.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile
CID 163727824
3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
CID 70451310
pyrazino[2,3-f][4,7]phenanthroline-2,3-dicarbonitrile
CID 624748
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile
CID 160505007
5-phenylpyrazino[2,3-d]pyridazine-8-carbonitrile
CID 162717722
pyrimidine-2-carbonitrile;hydrochloride
CID 70084001
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CID 13439027
4-chloro-3-hydroxypyridine-2-carbonitrile
CID 130837538
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CID 12747373
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)-4-pyridinyl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690171
8-ethynylquinoline-7-carbonitrile
CID 121226483

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile?
The IUPAC name of 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile (CID 170403983) is 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile.
What is the SMILES notation for 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile?
The canonical SMILES for 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile is N#C/C(c1c(C#N)nc(C#N)nc1C#N)=c1/cc/c(=C(/C#N)c2c(C#N)nc(C#N)nc2C#N)c2nccnc12.
What is the InChIKey of 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile?
The InChIKey is GQKRVBYRPROBNJ-WXUKJITCSA-N. The full InChI is InChI=1S/C26H4N14/c27-5-15(23-17(7-29)37-21(11-33)38-18(23)8-30)13-1-2-14(26-25(13)35-3-4-36-26)16(6-28)24-19(9-31)39-22(12-34)40-20(24)10-32/h1-4H/b15-13+,16-14+.
What are the key properties of 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile?
5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile has a molecular weight of 512.42 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile is sourced from PubChem (CID 170403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).