(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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

C24H6F2N6 — CID 58012965

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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)ccc2-c2nc3c(nc21)-c1ccc(F)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C24H6F2N6/c1-29-17(9-27)19-15-7-11(25)3-5-13(15)21-23(19)31-22-14-6-4-12(26)8-16(14)20(24(22)32-21)18(10-28)30-2/h3-8H/b19-17-,20-18+
InChIKeyNVCDOZVJBAMTHH-YAFCTCPESA-N
MW416.35 g/mol
LogP5.12
Rot. Bonds

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

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 58012965) has the molecular formula C24H6F2N6 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 CID58012965
Molecular FormulaC24H6F2N6
Molecular Weight416.35 g/mol
Exact Mass416.06
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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)ccc2-c2nc3c(nc21)-c1ccc(F)cc1/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C24H6F2N6/c1-29-17(9-27)19-15-7-11(25)3-5-13(15)21-23(19)31-22-14-6-4-12(26)8-16(14)20(24(22)32-21)18(10-28)30-2/h3-8H/b19-17-,20-18+
InChIKeyNVCDOZVJBAMTHH-YAFCTCPESA-N
XLogP5.12
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.12
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 (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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

DUBs-IN-2
CID 16065491
DUBs-IN-3
CID 16065489
(9Z)-9-ethoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 57831016
9-Ethyloxyimino-9h-indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 73230796
9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 155523332
5-(Dicyanomethylene)indeno[2,3-b]pyrazine-2,3-dicarbonitrile
CID 948444
2,3-Dicyano-5,6-bis(4-fluorophenyl)-pyrazine
CID 12078402
8,9-Dicyanoacenaphtho(1,2-b)pyrazine
CID 620235
9H-Indeno[1,2-b]pyrazine-2,3-dicarbonitrile, 9-(2,3-dihydro-2-oxo-1H-inden-1-ylidene)-
CID 5379281
2,12-Diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 11032495
7,17-bis[3,5-bis(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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-nonaene-10,20-diimine
CID 58012956
10-N,20-N-diisocyano-7-[3-(trifluoromethyl)phenyl]-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-nonaene-10,20-diimine
CID 58012958

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 58012965) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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)ccc2-c2nc3c(nc21)-c1ccc(F)cc1/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 NVCDOZVJBAMTHH-YAFCTCPESA-N. The full InChI is InChI=1S/C24H6F2N6/c1-29-17(9-27)19-15-7-11(25)3-5-13(15)21-23(19)31-22-14-6-4-12(26)8-16(14)20(24(22)32-21)18(10-28)30-2/h3-8H/b19-17-,20-18+.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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?
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 416.35 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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 58012965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).