tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate

C72H34F4N6O12S4 — CID 174005419

IUPACtetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
SMILESN#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C72H34F4N6O12S4/c73-47-21-41-43(23-49(47)75)57(83)55(53(41)39(27-77)28-78)81-51-25-45-61(95-51)63-59(93-71(45,67(85)89-31-35-13-5-1-6-14-35)68(86)90-32-36-15-7-2-8-16-36)65-66(97-63)60-64(98-65)62-46(26-52(96-62)82-56-54(40(29-79)30-80)42-22-48(74)50(76)24-44(42)58(56)84)72(94-60,69(87)91-33-37-17-9-3-10-18-37)70(88)92-34-38-19-11-4-12-20-38/h1-26H,31-34H2
InChIKeyIKXZYXLWLJPTQP-UHFFFAOYSA-N
MW1379.35 g/mol
LogP14.66
Rot. Bonds14

About tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate

tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate (PubChem CID 174005419) has the molecular formula C72H34F4N6O12S4 and a molecular weight of 1379.35 g/mol. Its IUPAC name is tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
PubChem CID174005419
Molecular FormulaC72H34F4N6O12S4
Molecular Weight1379.35 g/mol
Exact Mass1378.11
IUPAC Nametetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
SMILESN#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C72H34F4N6O12S4/c73-47-21-41-43(23-49(47)75)57(83)55(53(41)39(27-77)28-78)81-51-25-45-61(95-51)63-59(93-71(45,67(85)89-31-35-13-5-1-6-14-35)68(86)90-32-36-15-7-2-8-16-36)65-66(97-63)60-64(98-65)62-46(26-52(96-62)82-56-54(40(29-79)30-80)42-22-48(74)50(76)24-44(42)58(56)84)72(94-60,69(87)91-33-37-17-9-3-10-18-37)70(88)92-34-38-19-11-4-12-20-38/h1-26H,31-34H2
InChIKeyIKXZYXLWLJPTQP-UHFFFAOYSA-N
XLogP14.66
TPSA277.68 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.35
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate with MolForge

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Related Compounds

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
tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 174005439
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
CID 174005323
tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 174005163
dibenzyl 6-[[(1E)-1-[amino(cyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 174006203
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 174005230
tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 167051772
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-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-heptaene-9,9,19,19-tetracarboxylate
CID 174005106
dibenzyl 15-[[3-(dicyanomethylidene)-1-hydroxy-5,6-dihydro-1H-inden-2-ylidene]amino]-6-[[1-(dicyanomethylidene)-3-oxo-5,6-dihydroinden-2-ylidene]amino]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
CID 174006272
dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005315
tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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-heptaene-9,9,19,19-tetracarboxylate
CID 167050520
(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

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
The IUPAC name of tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate (CID 174005419) is tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
The canonical SMILES for tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate is N#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
The InChIKey is IKXZYXLWLJPTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H34F4N6O12S4/c73-47-21-41-43(23-49(47)75)57(83)55(53(41)39(27-77)28-78)81-51-25-45-61(95-51)63-59(93-71(45,67(85)89-31-35-13-5-1-6-14-35)68(86)90-32-36-15-7-2-8-16-36)65-66(97-63)60-64(98-65)62-46(26-52(96-62)82-56-54(40(29-79)30-80)42-22-48(74)50(76)24-44(42)58(56)84)72(94-60,69(87)91-33-37-17-9-3-10-18-37)70(88)92-34-38-19-11-4-12-20-38/h1-26H,31-34H2.
What are the key properties of tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?
tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate has a molecular weight of 1379.35 g/mol, XLogP of 14.66, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate is sourced from PubChem (CID 174005419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).