tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate

C70H34F4N6O10S3 — CID 174005323

About tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate

tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate (PubChem CID 174005323) has the molecular formula C70H34F4N6O10S3 and a molecular weight of 1291.27 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
• PubChem CID: 174005323
• Molecular Formula: C70H34F4N6O10S3
• Molecular Weight: 1291.27 g/mol
• Exact Mass: 1290.14
• IUPAC Name: tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
• SMILES: N#CC(C#N)=C1C(=Nc2cc3c(s2)C2=C(c4sc5cc(N=C6C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc5c4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C70H34F4N6O10S3/c71-46-21-41-43(23-48(46)73)60(81)58(53(41)39(27-75)28-76)79-51-25-45-62(92-51)55-56(69(45,65(83)87-31-35-13-5-1-6-14-35)66(84)88-32-36-15-7-2-8-16-36)64-57(70(55,67(85)89-33-37-17-9-3-10-18-37)68(86)90-34-38-19-11-4-12-20-38)63-50(91-64)26-52(93-63)80-59-54(40(29-77)30-78)42-22-47(72)49(74)24-44(42)61(59)82/h1-26H,31-34H2
• InChIKey: ZZRUHJMKXRDWEW-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 259.22 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.27
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

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

The IUPAC name of tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate (CID 174005323) is tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate.

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

The canonical SMILES for tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate is N#CC(C#N)=C1C(=Nc2cc3c(s2)C2=C(c4sc5cc(N=C6C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc5c4C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21.

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

The InChIKey is ZZRUHJMKXRDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H34F4N6O10S3/c71-46-21-41-43(23-48(46)73)60(81)58(53(41)39(27-75)28-76)79-51-25-45-62(92-51)55-56(69(45,65(83)87-31-35-13-5-1-6-14-35)66(84)88-32-36-15-7-2-8-16-36)64-57(70(55,67(85)89-33-37-17-9-3-10-18-37)68(86)90-34-38-19-11-4-12-20-38)63-50(91-64)26-52(93-63)80-59-54(40(29-77)30-78)42-22-47(72)49(74)24-44(42)61(59)82/h1-26H,31-34H2.

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

tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate has a molecular weight of 1291.27 g/mol, XLogP of 13.51, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate is sourced from PubChem (CID 174005323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).