tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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

C72H40N6O12S2 — CID 174005108

About tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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-dithiapentacyclo[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 174005108) has the molecular formula C72H40N6O12S2 and a molecular weight of 1245.28 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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-dithiapentacyclo[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: 174005108
• Molecular Formula: C72H40N6O12S2
• Molecular Weight: 1245.28 g/mol
• Exact Mass: 1244.21
• IUPAC Name: tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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(=Nc2cc3c(s2)-c2cc4c(cc2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O4)C(=O)c2ccccc21
• InChI: InChI=1S/C72H40N6O12S2/c73-33-45(34-74)59-47-25-13-15-27-49(47)63(79)61(59)77-57-31-53-65(91-57)51-30-56-52(29-55(51)89-71(53,67(81)85-37-41-17-5-1-6-18-41)68(82)86-38-42-19-7-2-8-20-42)66-54(32-58(92-66)78-62-60(46(35-75)36-76)48-26-14-16-28-50(48)64(62)80)72(90-56,69(83)87-39-43-21-9-3-10-22-43)70(84)88-40-44-23-11-4-12-24-44/h1-32H,37-40H2
• InChIKey: PYUVUOUBJAQJCK-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 277.68 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.28
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-dithiapentacyclo[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-dithiapentacyclo[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 174005108) is tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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-dithiapentacyclo[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-dithiapentacyclo[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(=Nc2cc3c(s2)-c2cc4c(cc2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc2C(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-dithiapentacyclo[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 PYUVUOUBJAQJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N6O12S2/c73-33-45(34-74)59-47-25-13-15-27-49(47)63(79)61(59)77-57-31-53-65(91-57)51-30-56-52(29-55(51)89-71(53,67(81)85-37-41-17-5-1-6-18-41)68(82)86-38-42-19-7-2-8-20-42)66-54(32-58(92-66)78-62-60(46(35-75)36-76)48-26-14-16-28-50(48)64(62)80)72(90-56,69(83)87-39-43-21-9-3-10-22-43)70(84)88-40-44-23-11-4-12-24-44/h1-32H,37-40H2.

What are the key properties of tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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-dithiapentacyclo[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 1245.28 g/mol, XLogP of 12.83, 14 rotatable bonds, 0 hydrogen bond donors, and 20 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-dithiapentacyclo[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 174005108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).