tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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

C66H36F4O12S3 — CID 167051652

About tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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[(5,6-difluoro-1,3-dioxoinden-2-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 167051652) has the molecular formula C66H36F4O12S3 and a molecular weight of 1193.19 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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[(5,6-difluoro-1,3-dioxoinden-2-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: 167051652
• Molecular Formula: C66H36F4O12S3
• Molecular Weight: 1193.19 g/mol
• Exact Mass: 1192.13
• IUPAC Name: tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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(=CC2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C66H36F4O12S3/c67-46-25-39-40(26-47(46)68)54(72)43(53(39)71)21-37-22-50-51(65(37,61(75)79-29-33-13-5-1-6-14-33)62(76)80-30-34-15-7-2-8-16-34)58-60(84-50)52-59(85-58)57-45(24-38(83-57)23-44-55(73)41-27-48(69)49(70)28-42(41)56(44)74)66(52,63(77)81-31-35-17-9-3-10-18-35)64(78)82-32-36-19-11-4-12-20-36/h1-28H,29-32H2
• InChIKey: CZDLMFODRLUABW-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 173.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.19
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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[(5,6-difluoro-1,3-dioxoinden-2-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 167051652) is tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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[(5,6-difluoro-1,3-dioxoinden-2-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[(5,6-difluoro-1,3-dioxoinden-2-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(=CC2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc2C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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 CZDLMFODRLUABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36F4O12S3/c67-46-25-39-40(26-47(46)68)54(72)43(53(39)71)21-37-22-50-51(65(37,61(75)79-29-33-13-5-1-6-14-33)62(76)80-30-34-15-7-2-8-16-34)58-60(84-50)52-59(85-58)57-45(24-38(83-57)23-44-55(73)41-27-48(69)49(70)28-42(41)56(44)74)66(52,63(77)81-31-35-17-9-3-10-18-35)64(78)82-32-36-19-11-4-12-20-36/h1-28H,29-32H2.

What are the key properties of tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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[(5,6-difluoro-1,3-dioxoinden-2-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 1193.19 g/mol, XLogP of 12.92, 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[(5,6-difluoro-1,3-dioxoinden-2-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 167051652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).