tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate

C74H44F6O12S2 — CID 167051835

About tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate

tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate (PubChem CID 167051835) has the molecular formula C74H44F6O12S2 and a molecular weight of 1303.28 g/mol. Its IUPAC name is tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate
• PubChem CID: 167051835
• Molecular Formula: C74H44F6O12S2
• Molecular Weight: 1303.28 g/mol
• Exact Mass: 1302.22
• IUPAC Name: tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate
• SMILES: O=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1sc(/C=C2\C(=O)C(=O)c3ccc(C(F)(F)F)cc32)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C74H44F6O12S2/c75-73(76,77)45-21-23-49-51(29-45)53(63(83)61(49)81)31-47-33-59-65(93-47)55-25-44-28-58-56(26-43(44)27-57(55)71(59,67(85)89-35-39-13-5-1-6-14-39)68(86)90-36-40-15-7-2-8-16-40)66-60(34-48(94-66)32-54-52-30-46(74(78,79)80)22-24-50(52)62(82)64(54)84)72(58,69(87)91-37-41-17-9-3-10-18-41)70(88)92-38-42-19-11-4-12-20-42/h1-34,43-44H,35-38H2/b53-31-,54-32-
• InChIKey: NATASWPBBIMWJY-BAEKNPOISA-N
• XLogP: 14.52
• TPSA: 173.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.28
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate (CID 167051835) is tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate is O=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1sc(/C=C2\C(=O)C(=O)c3ccc(C(F)(F)F)cc32)cc1C4(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?

The InChIKey is NATASWPBBIMWJY-BAEKNPOISA-N. The full InChI is InChI=1S/C74H44F6O12S2/c75-73(76,77)45-21-23-49-51(29-45)53(63(83)61(49)81)31-47-33-59-65(93-47)55-25-44-28-58-56(26-43(44)27-57(55)71(59,67(85)89-35-39-13-5-1-6-14-39)68(86)90-36-40-15-7-2-8-16-40)66-60(34-48(94-66)32-54-52-30-46(74(78,79)80)22-24-50(52)62(82)64(54)84)72(58,69(87)91-37-41-17-9-3-10-18-41)70(88)92-38-42-19-11-4-12-20-42/h1-34,43-44H,35-38H2/b53-31-,54-32-.

What are the key properties of tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate?

tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate has a molecular weight of 1303.28 g/mol, XLogP of 14.52, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate is sourced from PubChem (CID 167051835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).