(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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

C44H20F4N6O4S2 — CID 165004761

IUPAC(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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
SMILES[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C44H20F4N6O4S2/c1-43(2)23-7-22-24(8-21(23)41-31(57-43)13-33(59-41)53-37-35(29(15-49)51-5)17-9-25(45)27(47)11-19(17)39(37)55)44(3,4)58-32-14-34(60-42(22)32)54-38-36(30(16-50)52-6)18-10-26(46)28(48)12-20(18)40(38)56/h7-14H,1-4H3/b35-29+,36-30?,53-37?,54-38?
InChIKeyOSNUJXFMKNTLGO-LSMIVBGQSA-N
MW836.81 g/mol
LogP11.20
Rot. Bonds2

About (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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

(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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 (PubChem CID 165004761) has the molecular formula C44H20F4N6O4S2 and a molecular weight of 836.81 g/mol. Its IUPAC name is (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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.

Molecular Properties

Compound Name(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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
PubChem CID165004761
Molecular FormulaC44H20F4N6O4S2
Molecular Weight836.81 g/mol
Exact Mass836.09
IUPAC Name(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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
SMILES[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C44H20F4N6O4S2/c1-43(2)23-7-22-24(8-21(23)41-31(57-43)13-33(59-41)53-37-35(29(15-49)51-5)17-9-25(45)27(47)11-19(17)39(37)55)44(3,4)58-32-14-34(60-42(22)32)54-38-36(30(16-50)52-6)18-10-26(46)28(48)12-20(18)40(38)56/h7-14H,1-4H3/b35-29+,36-30?,53-37?,54-38?
InChIKeyOSNUJXFMKNTLGO-LSMIVBGQSA-N
XLogP11.20
TPSA133.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.81
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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?
The IUPAC name of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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 165004761) is (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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.
What is the SMILES notation for (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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?
The canonical SMILES for (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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 is [C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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?
The InChIKey is OSNUJXFMKNTLGO-LSMIVBGQSA-N. The full InChI is InChI=1S/C44H20F4N6O4S2/c1-43(2)23-7-22-24(8-21(23)41-31(57-43)13-33(59-41)53-37-35(29(15-49)51-5)17-9-25(45)27(47)11-19(17)39(37)55)44(3,4)58-32-14-34(60-42(22)32)54-38-36(30(16-50)52-6)18-10-26(46)28(48)12-20(18)40(38)56/h7-14H,1-4H3/b35-29+,36-30?,53-37?,54-38?.
What are the key properties of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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?
(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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 has a molecular weight of 836.81 g/mol, XLogP of 11.20, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[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 is sourced from PubChem (CID 165004761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).