tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate

C70H40F4N2O14S2 — CID 167051246

About tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate

tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate (PubChem CID 167051246) has the molecular formula C70H40F4N2O14S2 and a molecular weight of 1273.22 g/mol. Its IUPAC name is tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
• PubChem CID: 167051246
• Molecular Formula: C70H40F4N2O14S2
• Molecular Weight: 1273.22 g/mol
• Exact Mass: 1272.19
• IUPAC Name: tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
• SMILES: O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC(C(=O)OCc5ccccc5)(C(=O)OCc5ccccc5)c5nc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C70H40F4N2O14S2/c71-41-25-43-45(57(77)59(79)55(43)49(73)27-41)29-53-75-63-61(91-53)47-21-40-24-52-48(22-39(40)23-51(47)89-69(63,65(81)85-31-35-13-5-1-6-14-35)66(82)86-32-36-15-7-2-8-16-36)62-64(76-54(92-62)30-46-44-26-42(72)28-50(74)56(44)60(80)58(46)78)70(90-52,67(83)87-33-37-17-9-3-10-18-37)68(84)88-34-38-19-11-4-12-20-38/h1-30,39-40H,31-34H2/b45-29-,46-30-
• InChIKey: UBAXSBIGHGLPTI-ANGCCXTCSA-N
• XLogP: 11.69
• TPSA: 217.72 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.22
LogP ≤ 5	11.69
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 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate (CID 167051246) is tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC(C(=O)OCc5ccccc5)(C(=O)OCc5ccccc5)c5nc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

The InChIKey is UBAXSBIGHGLPTI-ANGCCXTCSA-N. The full InChI is InChI=1S/C70H40F4N2O14S2/c71-41-25-43-45(57(77)59(79)55(43)49(73)27-41)29-53-75-63-61(91-53)47-21-40-24-52-48(22-39(40)23-51(47)89-69(63,65(81)85-31-35-13-5-1-6-14-35)66(82)86-32-36-15-7-2-8-16-36)62-64(76-54(92-62)30-46-44-26-42(72)28-50(74)56(44)60(80)58(46)78)70(90-52,67(83)87-33-37-17-9-3-10-18-37)68(84)88-34-38-19-11-4-12-20-38/h1-30,39-40H,31-34H2/b45-29-,46-30-.

What are the key properties of tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate?

tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate has a molecular weight of 1273.22 g/mol, XLogP of 11.69, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate is sourced from PubChem (CID 167051246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).