tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate

C75H41N5O12S2 — CID 167051345

IUPACtetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)C1=CC4C=C5C(=CC4C=C1C3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1sc(/C=C3\C(=O)c4cc(C#N)c(C#N)nc4C3=O)cc1C5(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C75H41N5O12S2/c76-32-46-23-51-52(24-47(46)33-77)65(82)56(64(51)81)28-49-30-60-68(93-49)53-21-44-27-59-54(22-45(44)26-58(53)74(60,70(85)89-36-40-13-5-1-6-14-40)71(86)90-37-41-15-7-2-8-16-41)69-61(31-50(94-69)29-57-66(83)55-25-48(34-78)62(35-79)80-63(55)67(57)84)75(59,72(87)91-38-42-17-9-3-10-18-42)73(88)92-39-43-19-11-4-12-20-43/h1-31,44-45H,36-39H2/b57-29+
InChIKeyGBFXHHSJZCFPSR-SDFONAOPSA-N
MW1268.31 g/mol
LogP11.67
Rot. Bonds14

About tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate

tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate (PubChem CID 167051345) has the molecular formula C75H41N5O12S2 and a molecular weight of 1268.31 g/mol. Its IUPAC name is tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate
PubChem CID167051345
Molecular FormulaC75H41N5O12S2
Molecular Weight1268.31 g/mol
Exact Mass1267.22
IUPAC Nametetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)C1=CC4C=C5C(=CC4C=C1C3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1sc(/C=C3\C(=O)c4cc(C#N)c(C#N)nc4C3=O)cc1C5(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O
InChIInChI=1S/C75H41N5O12S2/c76-32-46-23-51-52(24-47(46)33-77)65(82)56(64(51)81)28-49-30-60-68(93-49)53-21-44-27-59-54(22-45(44)26-58(53)74(60,70(85)89-36-40-13-5-1-6-14-40)71(86)90-37-41-15-7-2-8-16-41)69-61(31-50(94-69)29-57-66(83)55-25-48(34-78)62(35-79)80-63(55)67(57)84)75(59,72(87)91-38-42-17-9-3-10-18-42)73(88)92-39-43-19-11-4-12-20-43/h1-31,44-45H,36-39H2/b57-29+
InChIKeyGBFXHHSJZCFPSR-SDFONAOPSA-N
XLogP11.67
TPSA281.53 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.31
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?
The IUPAC name of tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate (CID 167051345) is tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)C1=CC4C=C5C(=CC4C=C1C3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1sc(/C=C3\C(=O)c4cc(C#N)c(C#N)nc4C3=O)cc1C5(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O.
What is the InChIKey of tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?
The InChIKey is GBFXHHSJZCFPSR-SDFONAOPSA-N. The full InChI is InChI=1S/C75H41N5O12S2/c76-32-46-23-51-52(24-47(46)33-77)65(82)56(64(51)81)28-49-30-60-68(93-49)53-21-44-27-59-54(22-45(44)26-58(53)74(60,70(85)89-36-40-13-5-1-6-14-40)71(86)90-37-41-15-7-2-8-16-41)69-61(31-50(94-69)29-57-66(83)55-25-48(34-78)62(35-79)80-63(55)67(57)84)75(59,72(87)91-38-42-17-9-3-10-18-42)73(88)92-39-43-19-11-4-12-20-43/h1-31,44-45H,36-39H2/b57-29+.
What are the key properties of tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?
tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate has a molecular weight of 1268.31 g/mol, XLogP of 11.67, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6-[(E)-(2,3-dicyano-5,7-dioxocyclopenta[b]pyridin-6-ylidene)methyl]-17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate is sourced from PubChem (CID 167051345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).