tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate

C70H38N8O12S2 — CID 174005106

About tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate

tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate (PubChem CID 174005106) has the molecular formula C70H38N8O12S2 and a molecular weight of 1247.25 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
• PubChem CID: 174005106
• Molecular Formula: C70H38N8O12S2
• Molecular Weight: 1247.25 g/mol
• Exact Mass: 1246.21
• IUPAC Name: tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
• SMILES: N#CC(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O4)C(=O)c2ccccc21
• InChI: InChI=1S/C70H38N8O12S2/c71-31-43(32-72)53-45-25-13-15-27-47(45)57(79)55(53)75-67-77-61-59(91-67)49-30-52-50(29-51(49)89-69(61,63(81)85-35-39-17-5-1-6-18-39)64(82)86-36-40-19-7-2-8-20-40)60-62(78-68(92-60)76-56-54(44(33-73)34-74)46-26-14-16-28-48(46)58(56)80)70(90-52,65(83)87-37-41-21-9-3-10-22-41)66(84)88-38-42-23-11-4-12-24-42/h1-30H,35-38H2
• InChIKey: NUSJQJJJGVBCDK-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 303.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.25
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate (CID 174005106) is tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate is N#CC(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O4)C(=O)c2ccccc21.

What is the InChIKey of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

The InChIKey is NUSJQJJJGVBCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38N8O12S2/c71-31-43(32-72)53-45-25-13-15-27-47(45)57(79)55(53)75-67-77-61-59(91-67)49-30-52-50(29-51(49)89-69(61,63(81)85-35-39-17-5-1-6-18-39)64(82)86-36-40-19-7-2-8-20-40)60-62(78-68(92-60)76-56-54(44(33-73)34-74)46-26-14-16-28-48(46)58(56)80)70(90-52,65(83)87-37-41-21-9-3-10-22-41)66(84)88-38-42-23-11-4-12-24-42/h1-30H,35-38H2.

What are the key properties of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate has a molecular weight of 1247.25 g/mol, XLogP of 11.62, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate is sourced from PubChem (CID 174005106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).