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

C70H38N6O10S3 — CID 174005230

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

tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate (PubChem CID 174005230) has the molecular formula C70H38N6O10S3 and a molecular weight of 1219.31 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
• PubChem CID: 174005230
• Molecular Formula: C70H38N6O10S3
• Molecular Weight: 1219.31 g/mol
• Exact Mass: 1218.18
• IUPAC Name: tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
• SMILES: N#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/N=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21
• InChI: InChI=1S/C70H38N6O10S3/c71-31-43(32-72)53-45-25-13-15-27-47(45)59(77)57(53)75-51-30-50-55(70(51,67(81)85-37-41-21-9-3-10-22-41)68(82)86-38-42-23-11-4-12-24-42)62-64(87-50)56-63(89-62)61-49(29-52(88-61)76-58-54(44(33-73)34-74)46-26-14-16-28-48(46)60(58)78)69(56,65(79)83-35-39-17-5-1-6-18-39)66(80)84-36-40-19-7-2-8-20-40/h1-30H,35-38H2/b75-57-,76-58?
• InChIKey: FMXMLIRQUWEFKN-LJTXBVSESA-N
• XLogP: 12.76
• TPSA: 259.22 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.31
LogP ≤ 5	12.76
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)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate (CID 174005230) is tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate.

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

The canonical SMILES for tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate is N#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/N=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21.

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

The InChIKey is FMXMLIRQUWEFKN-LJTXBVSESA-N. The full InChI is InChI=1S/C70H38N6O10S3/c71-31-43(32-72)53-45-25-13-15-27-47(45)59(77)57(53)75-51-30-50-55(70(51,67(81)85-37-41-21-9-3-10-22-41)68(82)86-38-42-23-11-4-12-24-42)62-64(87-50)56-63(89-62)61-49(29-52(88-61)76-58-54(44(33-73)34-74)46-26-14-16-28-48(46)60(58)78)69(56,65(79)83-35-39-17-5-1-6-18-39)66(80)84-36-40-19-7-2-8-20-40/h1-30H,35-38H2/b75-57-,76-58?.

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

tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate has a molecular weight of 1219.31 g/mol, XLogP of 12.76, 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)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate is sourced from PubChem (CID 174005230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).