tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate

About tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate

tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate (PubChem CID 167051177) has the molecular formula C76H52N4O16S2 and a molecular weight of 1341.40 g/mol. Its IUPAC name is tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate.

Molecular Properties

Compound Name	tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
PubChem CID	167051177
Molecular Formula	C76H52N4O16S2
Molecular Weight	1341.40 g/mol
Exact Mass	1340.28
IUPAC Name	tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
SMILES	CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)/C1=C/C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C=C(/C=C1/C(=O)N(C(=O)OCc2ccccc2)C(=O)C(C#N)=C1C)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI	InChI=1S/C76H52N4O16S2/c1-45-55(65(81)79(67(83)57(45)37-77)73(89)95-43-51-29-17-7-18-30-51)33-53-35-59-61(75(53,69(85)91-39-47-21-9-3-10-22-47)70(86)92-40-48-23-11-4-12-24-48)63-64(97-59)62-60(98-63)36-54(34-56-46(2)58(38-78)68(84)80(66(56)82)74(90)96-44-52-31-19-8-20-32-52)76(62,71(87)93-41-49-25-13-5-14-26-49)72(88)94-42-50-27-15-6-16-28-50/h3-36H,39-44H2,1-2H3/b55-33+,56-34+
InChIKey	RMHNBILYYOVGFU-JPCJTSISSA-N
XLogP	12.15
TPSA	280.14 Å²
H-Bond Donors
H-Bond Acceptors	20
Rotatable Bonds	18
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.40
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'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': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

The IUPAC name of tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate (CID 167051177) is tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

The canonical SMILES for tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate is CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)/C1=C/C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C=C(/C=C1/C(=O)N(C(=O)OCc2ccccc2)C(=O)C(C#N)=C1C)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

The InChIKey is RMHNBILYYOVGFU-JPCJTSISSA-N. The full InChI is InChI=1S/C76H52N4O16S2/c1-45-55(65(81)79(67(83)57(45)37-77)73(89)95-43-51-29-17-7-18-30-51)33-53-35-59-61(75(53,69(85)91-39-47-21-9-3-10-22-47)70(86)92-40-48-23-11-4-12-24-48)63-64(97-59)62-60(98-63)36-54(34-56-46(2)58(38-78)68(84)80(66(56)82)74(90)96-44-52-31-19-8-20-32-52)76(62,71(87)93-41-49-25-13-5-14-26-49)72(88)94-42-50-27-15-6-16-28-50/h3-36H,39-44H2,1-2H3/b55-33+,56-34+.

What are the key properties of tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate has a molecular weight of 1341.40 g/mol, XLogP of 12.15, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate is sourced from PubChem (CID 167051177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).