tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate

C73H38F4N6O12S2 — CID 174005614

IUPACtetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate
SMILESN#CC(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2OC4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C73H38F4N6O12S2/c74-52-23-44-45(24-53(52)75)62(42(30-78)31-79)56(27-57(44)84)82-60-28-58-66(96-60)48-21-51-49(22-50(48)72(94-58,68(86)90-34-38-13-5-1-6-14-38)69(87)91-35-39-15-7-2-8-16-39)67-59(29-61(97-67)83-64-63(43(32-80)33-81)46-25-54(76)55(77)26-47(46)65(64)85)95-73(51,70(88)92-36-40-17-9-3-10-18-40)71(89)93-37-41-19-11-4-12-20-41/h1-26,28-29H,27,34-37H2
InChIKeyYCAOLDGFQYHQAP-UHFFFAOYSA-N
MW1331.26 g/mol
LogP13.78
Rot. Bonds14

About tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate

tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate (PubChem CID 174005614) has the molecular formula C73H38F4N6O12S2 and a molecular weight of 1331.26 g/mol. Its IUPAC name is tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate
PubChem CID174005614
Molecular FormulaC73H38F4N6O12S2
Molecular Weight1331.26 g/mol
Exact Mass1330.19
IUPAC Nametetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate
SMILESN#CC(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2OC4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C73H38F4N6O12S2/c74-52-23-44-45(24-53(52)75)62(42(30-78)31-79)56(27-57(44)84)82-60-28-58-66(96-60)48-21-51-49(22-50(48)72(94-58,68(86)90-34-38-13-5-1-6-14-38)69(87)91-35-39-15-7-2-8-16-39)67-59(29-61(97-67)83-64-63(43(32-80)33-81)46-25-54(76)55(77)26-47(46)65(64)85)95-73(51,70(88)92-36-40-17-9-3-10-18-40)71(89)93-37-41-19-11-4-12-20-41/h1-26,28-29H,27,34-37H2
InChIKeyYCAOLDGFQYHQAP-UHFFFAOYSA-N
XLogP13.78
TPSA277.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.26
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate?
The IUPAC name of tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate (CID 174005614) is tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate is N#CC(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)cc2OC4(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)c2cc(F)c(F)cc21.
What is the InChIKey of tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate?
The InChIKey is YCAOLDGFQYHQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H38F4N6O12S2/c74-52-23-44-45(24-53(52)75)62(42(30-78)31-79)56(27-57(44)84)82-60-28-58-66(96-60)48-21-51-49(22-50(48)72(94-58,68(86)90-34-38-13-5-1-6-14-38)69(87)91-35-39-15-7-2-8-16-39)67-59(29-61(97-67)83-64-63(43(32-80)33-81)46-25-54(76)55(77)26-47(46)65(64)85)95-73(51,70(88)92-36-40-17-9-3-10-18-40)71(89)93-37-41-19-11-4-12-20-41/h1-26,28-29H,27,34-37H2.
What are the key properties of tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate?
tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate has a molecular weight of 1331.26 g/mol, XLogP of 13.78, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-16-[[1-(dicyanomethylidene)-6,7-difluoro-4-oxonaphthalen-2-ylidene]amino]-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-10,10,20,20-tetracarboxylate is sourced from PubChem (CID 174005614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).