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

C68H36F4O14S4 — CID 167051310

About 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

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 (PubChem CID 167051310) has the molecular formula C68H36F4O14S4 and a molecular weight of 1281.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167051310
• Molecular Formula: C68H36F4O14S4
• Molecular Weight: 1281.28 g/mol
• Exact Mass: 1280.09
• IUPAC Name: 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
• SMILES: O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)-c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C68H36F4O14S4/c69-37-21-41-43(53(73)55(75)49(41)45(71)23-37)25-39-27-47-57(87-39)59-51(67(85-47,63(77)81-29-33-13-5-1-6-14-33)64(78)82-30-34-15-7-2-8-16-34)61-62(89-59)52-60(90-61)58-48(28-40(88-58)26-44-42-22-38(70)24-46(72)50(42)56(76)54(44)74)86-68(52,65(79)83-31-35-17-9-3-10-18-35)66(80)84-32-36-19-11-4-12-20-36/h1-28H,29-32H2/b43-25-,44-26-
• InChIKey: JEVUFXQRFDNLCA-LJDMBYTLSA-N
• XLogP: 13.74
• TPSA: 191.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.28
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)-c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of 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?

The InChIKey is JEVUFXQRFDNLCA-LJDMBYTLSA-N. The full InChI is InChI=1S/C68H36F4O14S4/c69-37-21-41-43(53(73)55(75)49(41)45(71)23-37)25-39-27-47-57(87-39)59-51(67(85-47,63(77)81-29-33-13-5-1-6-14-33)64(78)82-30-34-15-7-2-8-16-34)61-62(89-59)52-60(90-61)58-48(28-40(88-58)26-44-42-22-38(70)24-46(72)50(42)56(76)54(44)74)86-68(52,65(79)83-31-35-17-9-3-10-18-35)66(80)84-32-36-19-11-4-12-20-36/h1-28H,29-32H2/b43-25-,44-26-.

What are the key properties of 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?

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 has a molecular weight of 1281.28 g/mol, XLogP of 13.74, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167051310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).