tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate

C66H36F4O12S3 — CID 167050980

IUPACtetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2sc3c4c(sc3c2s1)C1=C(C=C(/C=C2\C(=O)C(=O)c3cc(F)cc(F)c32)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C66H36F4O12S3/c67-38-23-41-42(53(71)56(74)50(41)47(70)26-38)27-40-28-48-57(83-40)60-59(84-48)52-58(85-60)51-45(66(52,63(77)81-31-35-17-9-3-10-18-35)64(78)82-32-36-19-11-4-12-20-36)22-37(21-43-49-44(55(73)54(43)72)24-39(68)25-46(49)69)65(51,61(75)79-29-33-13-5-1-6-14-33)62(76)80-30-34-15-7-2-8-16-34/h1-28H,29-32H2/b42-27-,43-21-
InChIKeyLOEMFXFRDGKTLU-CVORVJOSSA-N
MW1193.19 g/mol
LogP12.79
Rot. Bonds14

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

tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate (PubChem CID 167050980) has the molecular formula C66H36F4O12S3 and a molecular weight of 1193.19 g/mol. Its IUPAC name is tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
PubChem CID167050980
Molecular FormulaC66H36F4O12S3
Molecular Weight1193.19 g/mol
Exact Mass1192.13
IUPAC Nametetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
SMILESO=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2sc3c4c(sc3c2s1)C1=C(C=C(/C=C2\C(=O)C(=O)c3cc(F)cc(F)c32)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C66H36F4O12S3/c67-38-23-41-42(53(71)56(74)50(41)47(70)26-38)27-40-28-48-57(83-40)60-59(84-48)52-58(85-60)51-45(66(52,63(77)81-31-35-17-9-3-10-18-35)64(78)82-32-36-19-11-4-12-20-36)22-37(21-43-49-44(55(73)54(43)72)24-39(68)25-46(49)69)65(51,61(75)79-29-33-13-5-1-6-14-33)62(76)80-30-34-15-7-2-8-16-34/h1-28H,29-32H2/b42-27-,43-21-
InChIKeyLOEMFXFRDGKTLU-CVORVJOSSA-N
XLogP12.79
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.19
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate with MolForge

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Related Compounds

dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 167051483
tetrabenzyl 7,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-3,3,14,14-tetracarboxylate
CID 167051310
dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 167059575
tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate
CID 167050810
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
dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate
CID 167051910
dibenzyl 6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-[(2E,3E)-2-ethylidene-4,5-dioxo-3-prop-2-enylidenecyclopentylidene]methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167059776
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
dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167051844
dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167064629
tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate
CID 167050475
tetrabenzyl 6,14-bis[(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 167051625

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?
The IUPAC name of tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate (CID 167050980) is tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2sc3c4c(sc3c2s1)C1=C(C=C(/C=C2\C(=O)C(=O)c3cc(F)cc(F)c32)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?
The InChIKey is LOEMFXFRDGKTLU-CVORVJOSSA-N. The full InChI is InChI=1S/C66H36F4O12S3/c67-38-23-41-42(53(71)56(74)50(41)47(70)26-38)27-40-28-48-57(83-40)60-59(84-48)52-58(85-60)51-45(66(52,63(77)81-31-35-17-9-3-10-18-35)64(78)82-32-36-19-11-4-12-20-36)22-37(21-43-49-44(55(73)54(43)72)24-39(68)25-46(49)69)65(51,61(75)79-29-33-13-5-1-6-14-33)62(76)80-30-34-15-7-2-8-16-34/h1-28H,29-32H2/b42-27-,43-21-.
What are the key properties of tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate?
tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate has a molecular weight of 1193.19 g/mol, XLogP of 12.79, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate is sourced from PubChem (CID 167050980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).