tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate

C76H50N6O16S3 — CID 174005451

About tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate

tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate (PubChem CID 174005451) has the molecular formula C76H50N6O16S3 and a molecular weight of 1399.46 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
• PubChem CID: 174005451
• Molecular Formula: C76H50N6O16S3
• Molecular Weight: 1399.46 g/mol
• Exact Mass: 1398.24
• IUPAC Name: tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
• SMILES: CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)C1=Nc1cc2sc3c4c(sc3c2s1)C1=C(C=C(/N=C2/C(=O)N(C(=O)OCc3ccccc3)C(=O)C(C#N)=C2C)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C76H50N6O16S3/c1-43-51(35-77)65(83)81(73(91)97-41-49-29-17-7-18-30-49)67(85)59(43)79-55-33-53-57(76(55,71(89)95-39-47-25-13-5-14-26-47)72(90)96-40-48-27-15-6-16-28-48)62-58(75(53,69(87)93-37-45-21-9-3-10-22-45)70(88)94-38-46-23-11-4-12-24-46)63-64(101-62)61-54(99-63)34-56(100-61)80-60-44(2)52(36-78)66(84)82(68(60)86)74(92)98-42-50-31-19-8-20-32-50/h3-34H,37-42H2,1-2H3/b79-59+,80-60?
• InChIKey: QYESYIUKOFPHNO-ZFYDZEKQSA-N
• XLogP: 12.64
• TPSA: 304.86 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.46
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate (CID 174005451) is tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate is CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)C1=Nc1cc2sc3c4c(sc3c2s1)C1=C(C=C(/N=C2/C(=O)N(C(=O)OCc3ccccc3)C(=O)C(C#N)=C2C)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?

The InChIKey is QYESYIUKOFPHNO-ZFYDZEKQSA-N. The full InChI is InChI=1S/C76H50N6O16S3/c1-43-51(35-77)65(83)81(73(91)97-41-49-29-17-7-18-30-49)67(85)59(43)79-55-33-53-57(76(55,71(89)95-39-47-25-13-5-14-26-47)72(90)96-40-48-27-15-6-16-28-48)62-58(75(53,69(87)93-37-45-21-9-3-10-22-45)70(88)94-38-46-23-11-4-12-24-46)63-64(101-62)61-54(99-63)34-56(100-61)80-60-44(2)52(36-78)66(84)82(68(60)86)74(92)98-42-50-31-19-8-20-32-50/h3-34H,37-42H2,1-2H3/b79-59+,80-60?.

What are the key properties of tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?

tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate has a molecular weight of 1399.46 g/mol, XLogP of 12.64, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,14-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate is sourced from PubChem (CID 174005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).