(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one

C66H40N2O6S2 — CID 20617930

About (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one

(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 20617930) has the molecular formula C66H40N2O6S2 and a molecular weight of 1021.19 g/mol. Its IUPAC name is (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

• Compound Name: (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
• PubChem CID: 20617930
• Molecular Formula: C66H40N2O6S2
• Molecular Weight: 1021.19 g/mol
• Exact Mass: 1020.23
• IUPAC Name: (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
• SMILES: O=C1/C(=C/c2ccc3c(c2)-c2ccccc2-c2ccccc2N3c2ccc(-c3ccc(N4c5ccccc5-c5ccccc5-c5cc(/C=C6/C(=O)c7ccccc7S6(=O)=O)ccc54)cc3)cc2)S(=O)(=O)c2ccccc21
• InChI: InChI=1S/C66H40N2O6S2/c69-65-53-19-7-11-23-61(53)75(71,72)63(65)39-41-25-35-59-55(37-41)49-15-3-1-13-47(49)51-17-5-9-21-57(51)67(59)45-31-27-43(28-32-45)44-29-33-46(34-30-44)68-58-22-10-6-18-52(58)48-14-2-4-16-50(48)56-38-42(26-36-60(56)68)40-64-66(70)54-20-8-12-24-62(54)76(64,73)74/h1-40H/b63-39-,64-40-
• InChIKey: MDIFKAJYURPDMH-CTIOETQCSA-N
• XLogP: 15.61
• TPSA: 108.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.19
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one?

The IUPAC name of (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one (CID 20617930) is (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one.

What is the SMILES notation for (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one?

The canonical SMILES for (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc3c(c2)-c2ccccc2-c2ccccc2N3c2ccc(-c3ccc(N4c5ccccc5-c5ccccc5-c5cc(/C=C6/C(=O)c7ccccc7S6(=O)=O)ccc54)cc3)cc2)S(=O)(=O)c2ccccc21.

What is the InChIKey of (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one?

The InChIKey is MDIFKAJYURPDMH-CTIOETQCSA-N. The full InChI is InChI=1S/C66H40N2O6S2/c69-65-53-19-7-11-23-61(53)75(71,72)63(65)39-41-25-35-59-55(37-41)49-15-3-1-13-47(49)51-17-5-9-21-57(51)67(59)45-31-27-43(28-32-45)44-29-33-46(34-30-44)68-58-22-10-6-18-52(58)48-14-2-4-16-50(48)56-38-42(26-36-60(56)68)40-64-66(70)54-20-8-12-24-62(54)76(64,73)74/h1-40H/b63-39-,64-40-.

What are the key properties of (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one?

(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 1021.19 g/mol, XLogP of 15.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 20617930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).