tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate

C66H36F4N2O14S2 — CID 167050520

About tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate

tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate (PubChem CID 167050520) has the molecular formula C66H36F4N2O14S2 and a molecular weight of 1221.14 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
• PubChem CID: 167050520
• Molecular Formula: C66H36F4N2O14S2
• Molecular Weight: 1221.14 g/mol
• Exact Mass: 1220.15
• IUPAC Name: tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
• SMILES: O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O4)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C66H36F4N2O14S2/c67-45-21-37-38(22-46(45)68)54(74)43(53(37)73)27-51-71-59-57(87-51)41-26-50-42(25-49(41)85-65(59,61(77)81-29-33-13-5-1-6-14-33)62(78)82-30-34-15-7-2-8-16-34)58-60(72-52(88-58)28-44-55(75)39-23-47(69)48(70)24-40(39)56(44)76)66(86-50,63(79)83-31-35-17-9-3-10-18-35)64(80)84-32-36-19-11-4-12-20-36/h1-28H,29-32H2
• InChIKey: FJQDYTVGXMJZTF-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 217.72 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.14
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate (CID 167050520) is tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate is O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O4)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

The InChIKey is FJQDYTVGXMJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36F4N2O14S2/c67-45-21-37-38(22-46(45)68)54(74)43(53(37)73)27-51-71-59-57(87-51)41-26-50-42(25-49(41)85-65(59,61(77)81-29-33-13-5-1-6-14-33)62(78)82-30-34-15-7-2-8-16-34)58-60(72-52(88-58)28-44-55(75)39-23-47(69)48(70)24-40(39)56(44)76)66(86-50,63(79)83-31-35-17-9-3-10-18-35)64(80)84-32-36-19-11-4-12-20-36/h1-28H,29-32H2.

What are the key properties of tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate?

tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate has a molecular weight of 1221.14 g/mol, XLogP of 11.56, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate is sourced from PubChem (CID 167050520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).