(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C40H12F4N6O2S2 — CID 164758867

IUPAC(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=N\c2cc3c(s2)-c2cc4c(cc2C3(F)F)-c2sc(/N=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2C4(F)F)\C(=O)c2ccccc2\1
InChIInChI=1S/C40H12F4N6O2S2/c1-47-27(15-45)31-17-7-3-5-9-19(17)35(51)33(31)49-29-13-25-37(53-29)21-11-24-22(12-23(21)39(25,41)42)38-26(40(24,43)44)14-30(54-38)50-34-32(28(16-46)48-2)18-8-4-6-10-20(18)36(34)52/h3-14H/b31-27-,32-28+,49-33-,50-34-
InChIKeyYDKBBYVXDVMQFQ-MSKLPGIQSA-N
MW748.70 g/mol
LogP10.30
Rot. Bonds2

About (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 164758867) has the molecular formula C40H12F4N6O2S2 and a molecular weight of 748.70 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID164758867
Molecular FormulaC40H12F4N6O2S2
Molecular Weight748.70 g/mol
Exact Mass748.04
IUPAC Name(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=N\c2cc3c(s2)-c2cc4c(cc2C3(F)F)-c2sc(/N=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2C4(F)F)\C(=O)c2ccccc2\1
InChIInChI=1S/C40H12F4N6O2S2/c1-47-27(15-45)31-17-7-3-5-9-19(17)35(51)33(31)49-29-13-25-37(53-29)21-11-24-22(12-23(21)39(25,41)42)38-26(40(24,43)44)14-30(54-38)50-34-32(28(16-46)48-2)18-8-4-6-10-20(18)36(34)52/h3-14H/b31-27-,32-28+,49-33-,50-34-
InChIKeyYDKBBYVXDVMQFQ-MSKLPGIQSA-N
XLogP10.30
TPSA115.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-isocyano-2-[2-[10-[[1-(1-isocyanoethylidene)-3-oxoinden-2-ylidene]amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]acetonitrile
CID 164986133
2-[2-[[14-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile
CID 165104323
(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164975882
(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164950207
2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165058009
2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane
CID 164996391
(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164949693
(2Z)-2-[(2E)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 161095160
CID 164759779
CID 164759779
2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile
CID 174006232
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 174005108

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 164758867) is (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=N\c2cc3c(s2)-c2cc4c(cc2C3(F)F)-c2sc(/N=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2C4(F)F)\C(=O)c2ccccc2\1.
What is the InChIKey of (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YDKBBYVXDVMQFQ-MSKLPGIQSA-N. The full InChI is InChI=1S/C40H12F4N6O2S2/c1-47-27(15-45)31-17-7-3-5-9-19(17)35(51)33(31)49-29-13-25-37(53-29)21-11-24-22(12-23(21)39(25,41)42)38-26(40(24,43)44)14-30(54-38)50-34-32(28(16-46)48-2)18-8-4-6-10-20(18)36(34)52/h3-14H/b31-27-,32-28+,49-33-,50-34-.
What are the key properties of (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 748.70 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164758867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).