(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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

C24H4F4N6 — CID 58012966

IUPAC(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(F)cc(F)c2-c2nc3c(nc21)-c1c(F)cc(F)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C24H4F4N6/c1-31-15(7-29)19-11-3-9(25)5-13(27)17(11)21-23(19)33-22-18-12(4-10(26)6-14(18)28)20(24(22)34-21)16(8-30)32-2/h3-6H/b19-15-,20-16+
InChIKeyDIUSCCGNYZZIAN-VBGLAJCLSA-N
MW452.33 g/mol
LogP5.40
Rot. Bonds

About (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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

(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 (PubChem CID 58012966) has the molecular formula C24H4F4N6 and a molecular weight of 452.33 g/mol. Its IUPAC name is (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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.

Molecular Properties

Compound Name(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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
PubChem CID58012966
Molecular FormulaC24H4F4N6
Molecular Weight452.33 g/mol
Exact Mass452.04
IUPAC Name(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(F)cc(F)c2-c2nc3c(nc21)-c1c(F)cc(F)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C24H4F4N6/c1-31-15(7-29)19-11-3-9(25)5-13(27)17(11)21-23(19)33-22-18-12(4-10(26)6-14(18)28)20(24(22)34-21)16(8-30)32-2/h3-6H/b19-15-,20-16+
InChIKeyDIUSCCGNYZZIAN-VBGLAJCLSA-N
XLogP5.40
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 with MolForge

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Related Compounds

(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
(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
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 154603630
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
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
CID 172528070
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734511
(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-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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?
The IUPAC name of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 58012966) is (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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.
What is the SMILES notation for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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?
The canonical SMILES for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 is [C-]#[N+]/C(C#N)=C1/c2cc(F)cc(F)c2-c2nc3c(nc21)-c1c(F)cc(F)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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?
The InChIKey is DIUSCCGNYZZIAN-VBGLAJCLSA-N. The full InChI is InChI=1S/C24H4F4N6/c1-31-15(7-29)19-11-3-9(25)5-13(27)17(11)21-23(19)33-22-18-12(4-10(26)6-14(18)28)20(24(22)34-21)16(8-30)32-2/h3-6H/b19-15-,20-16+.
What are the key properties of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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?
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 has a molecular weight of 452.33 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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 is sourced from PubChem (CID 58012966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).