tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate

C72H36F4N6O12S2 — CID 174006266

IUPACtetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-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)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C72H36F4N6O12S2/c73-51-23-43-45(25-53(51)75)63(83)61(59(43)41(29-77)30-78)81-57-27-55-65(95-57)47-22-50-48(21-49(47)71(93-55,67(85)89-33-37-13-5-1-6-14-37)68(86)90-34-38-15-7-2-8-16-38)66-56(28-58(96-66)82-62-60(42(31-79)32-80)44-24-52(74)54(76)26-46(44)64(62)84)94-72(50,69(87)91-35-39-17-9-3-10-18-39)70(88)92-36-40-19-11-4-12-20-40/h1-28H,33-36H2
InChIKeyWBWFOCZOTDZXQD-UHFFFAOYSA-N
MW1317.24 g/mol
LogP13.39
Rot. Bonds14

About tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate

tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate (PubChem CID 174006266) has the molecular formula C72H36F4N6O12S2 and a molecular weight of 1317.24 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate
PubChem CID174006266
Molecular FormulaC72H36F4N6O12S2
Molecular Weight1317.24 g/mol
Exact Mass1316.18
IUPAC Nametetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-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)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C72H36F4N6O12S2/c73-51-23-43-45(25-53(51)75)63(83)61(59(43)41(29-77)30-78)81-57-27-55-65(95-57)47-22-50-48(21-49(47)71(93-55,67(85)89-33-37-13-5-1-6-14-37)68(86)90-34-38-15-7-2-8-16-38)66-56(28-58(96-66)82-62-60(42(31-79)32-80)44-24-52(74)54(76)26-46(44)64(62)84)94-72(50,69(87)91-35-39-17-9-3-10-18-39)70(88)92-36-40-19-11-4-12-20-40/h1-28H,33-36H2
InChIKeyWBWFOCZOTDZXQD-UHFFFAOYSA-N
XLogP13.39
TPSA277.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.24
LogP ≤ 513.39
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 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate?
The IUPAC name of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate (CID 174006266) is tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-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)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate?
The InChIKey is WBWFOCZOTDZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H36F4N6O12S2/c73-51-23-43-45(25-53(51)75)63(83)61(59(43)41(29-77)30-78)81-57-27-55-65(95-57)47-22-50-48(21-49(47)71(93-55,67(85)89-33-37-13-5-1-6-14-37)68(86)90-34-38-15-7-2-8-16-38)66-56(28-58(96-66)82-62-60(42(31-79)32-80)44-24-52(74)54(76)26-46(44)64(62)84)94-72(50,69(87)91-35-39-17-9-3-10-18-39)70(88)92-36-40-19-11-4-12-20-40/h1-28H,33-36H2.
What are the key properties of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate?
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate has a molecular weight of 1317.24 g/mol, XLogP of 13.39, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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-heptaene-10,10,20,20-tetracarboxylate is sourced from PubChem (CID 174006266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).