tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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

C66H40O12S3 — CID 167051631

About tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 167051631) has the molecular formula C66H40O12S3 and a molecular weight of 1121.23 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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: 167051631
• Molecular Formula: C66H40O12S3
• Molecular Weight: 1121.23 g/mol
• Exact Mass: 1120.17
• IUPAC Name: tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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: O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C66H40O12S3/c67-53-45-27-15-13-25-43(45)47(55(53)69)29-41-30-50-51(65(41,61(71)75-33-37-17-5-1-6-18-37)62(72)76-34-38-19-7-2-8-20-38)58-60(80-50)52-59(81-58)57-49(32-42(79-57)31-48-44-26-14-16-28-46(44)54(68)56(48)70)66(52,63(73)77-35-39-21-9-3-10-22-39)64(74)78-36-40-23-11-4-12-24-40/h1-32H,33-36H2/b47-29-,48-31-
• InChIKey: GZAFXFFASDLDJB-NJTWKMSKSA-N
• XLogP: 12.05
• TPSA: 173.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.23
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 167051631) is tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c4c(sc3c2C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 GZAFXFFASDLDJB-NJTWKMSKSA-N. The full InChI is InChI=1S/C66H40O12S3/c67-53-45-27-15-13-25-43(45)47(55(53)69)29-41-30-50-51(65(41,61(71)75-33-37-17-5-1-6-18-37)62(72)76-34-38-19-7-2-8-20-38)58-60(80-50)52-59(81-58)57-49(32-42(79-57)31-48-44-26-14-16-28-46(44)54(68)56(48)70)66(52,63(73)77-35-39-21-9-3-10-22-39)64(74)78-36-40-23-11-4-12-24-40/h1-32H,33-36H2/b47-29-,48-31-.

What are the key properties of tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 1121.23 g/mol, XLogP of 12.05, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-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 167051631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).