2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile

C44H20F4N6O4S2 — CID 165053955

IUPAC2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile
SMILESCC1(C)Oc2cc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)c4cc(F)c(F)cc4C2=C(C#N)C#N)cc1OC3(C)C
InChIInChI=1S/C44H20F4N6O4S2/c1-43(2)25-5-24-26(6-23(25)41-31(57-43)11-33(59-41)53-37-35(17(13-49)14-50)19-7-27(45)29(47)9-21(19)39(37)55)44(3,4)58-32-12-34(60-42(24)32)54-38-36(18(15-51)16-52)20-8-28(46)30(48)10-22(20)40(38)56/h5-12H,1-4H3
InChIKeyISCKKTFFMXFTNI-UHFFFAOYSA-N
MW836.81 g/mol
LogP10.49
Rot. Bonds2

About 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile

2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile (PubChem CID 165053955) has the molecular formula C44H20F4N6O4S2 and a molecular weight of 836.81 g/mol. Its IUPAC name is 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile.

Molecular Properties

Compound Name2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile
PubChem CID165053955
Molecular FormulaC44H20F4N6O4S2
Molecular Weight836.81 g/mol
Exact Mass836.09
IUPAC Name2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile
SMILESCC1(C)Oc2cc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)c4cc(F)c(F)cc4C2=C(C#N)C#N)cc1OC3(C)C
InChIInChI=1S/C44H20F4N6O4S2/c1-43(2)25-5-24-26(6-23(25)41-31(57-43)11-33(59-41)53-37-35(17(13-49)14-50)19-7-27(45)29(47)9-21(19)39(37)55)44(3,4)58-32-12-34(60-42(24)32)54-38-36(18(15-51)16-52)20-8-28(46)30(48)10-22(20)40(38)56/h5-12H,1-4H3
InChIKeyISCKKTFFMXFTNI-UHFFFAOYSA-N
XLogP10.49
TPSA172.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.81
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile?
The IUPAC name of 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile (CID 165053955) is 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile.
What is the SMILES notation for 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile?
The canonical SMILES for 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile is CC1(C)Oc2cc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)c4cc(F)c(F)cc4C2=C(C#N)C#N)cc1OC3(C)C.
What is the InChIKey of 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile?
The InChIKey is ISCKKTFFMXFTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20F4N6O4S2/c1-43(2)25-5-24-26(6-23(25)41-31(57-43)11-33(59-41)53-37-35(17(13-49)14-50)19-7-27(45)29(47)9-21(19)39(37)55)44(3,4)58-32-12-34(60-42(24)32)54-38-36(18(15-51)16-52)20-8-28(46)30(48)10-22(20)40(38)56/h5-12H,1-4H3.
What are the key properties of 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile?
2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile has a molecular weight of 836.81 g/mol, XLogP of 10.49, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[16-[[1-(dicyanomethylidene)-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]propanedinitrile is sourced from PubChem (CID 165053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).