2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C46H28N4O8S2 — CID 130230581

About 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 130230581) has the molecular formula C46H28N4O8S2 and a molecular weight of 828.88 g/mol. Its IUPAC name is 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• PubChem CID: 130230581
• Molecular Formula: C46H28N4O8S2
• Molecular Weight: 828.88 g/mol
• Exact Mass: 828.13
• IUPAC Name: 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• SMILES: CN1C(=O)c2ccc3c4c(c(-c5cc6c(s5)CC/C6=C5/CCc6sc(-c7cc8c9c(ccc%10c9c7C(=O)N(C)C%10=O)C(=O)N(C)C8=O)cc65)cc(c24)C1=O)C(=O)N(C)C3=O
• InChI: InChI=1S/C46H28N4O8S2/c1-47-39(51)19-5-7-21-35-33(19)27(43(47)55)13-25(37(35)45(57)49(3)41(21)53)31-15-23-17(9-11-29(23)59-31)18-10-12-30-24(18)16-32(60-30)26-14-28-34-20(40(52)48(2)44(28)56)6-8-22-36(34)38(26)46(58)50(4)42(22)54/h5-8,13-16H,9-12H2,1-4H3/b18-17+
• InChIKey: JBZYHNMANGIRRK-ISLYRVAYSA-N
• XLogP: 7.16
• TPSA: 149.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.88
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The IUPAC name of 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 130230581) is 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is CN1C(=O)c2ccc3c4c(c(-c5cc6c(s5)CC/C6=C5/CCc6sc(-c7cc8c9c(ccc%10c9c7C(=O)N(C)C%10=O)C(=O)N(C)C8=O)cc65)cc(c24)C1=O)C(=O)N(C)C3=O.

What is the InChIKey of 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The InChIKey is JBZYHNMANGIRRK-ISLYRVAYSA-N. The full InChI is InChI=1S/C46H28N4O8S2/c1-47-39(51)19-5-7-21-35-33(19)27(43(47)55)13-25(37(35)45(57)49(3)41(21)53)31-15-23-17(9-11-29(23)59-31)18-10-12-30-24(18)16-32(60-30)26-14-28-34-20(40(52)48(2)44(28)56)6-8-22-36(34)38(26)46(58)50(4)42(22)54/h5-8,13-16H,9-12H2,1-4H3/b18-17+.

What are the key properties of 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 828.88 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 130230581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).