1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C66H52N2O6S4 — CID 122386862

About 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122386862) has the molecular formula C66H52N2O6S4 and a molecular weight of 1097.42 g/mol. Its IUPAC name is 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 122386862
• Molecular Formula: C66H52N2O6S4
• Molecular Weight: 1097.42 g/mol
• Exact Mass: 1096.27
• IUPAC Name: 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5cc6c7c8ccccc8c(c6cc5s4)C(=O)C7=O)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2cc3cc4c5c6ccccc6c(c4cc3s2)C(=O)C5=O)s1
• InChI: InChI=1S/C66H52N2O6S4/c1-5-9-15-33(7-3)31-67-59(47-23-21-45(75-47)51-27-35-25-41-43(29-49(35)77-51)55-39-19-13-11-17-37(39)53(41)61(69)63(55)71)57-58(65(67)73)60(68(66(57)74)32-34(8-4)16-10-6-2)48-24-22-46(76-48)52-28-36-26-42-44(30-50(36)78-52)56-40-20-14-12-18-38(40)54(42)62(70)64(56)72/h11-14,17-30,33-34H,5-10,15-16,31-32H2,1-4H3
• InChIKey: JFLJKQJULZCWGZ-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 108.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.42
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 122386862) is 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5cc6c7c8ccccc8c(c6cc5s4)C(=O)C7=O)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2cc3cc4c5c6ccccc6c(c4cc3s2)C(=O)C5=O)s1.

What is the InChIKey of 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is JFLJKQJULZCWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52N2O6S4/c1-5-9-15-33(7-3)31-67-59(47-23-21-45(75-47)51-27-35-25-41-43(29-49(35)77-51)55-39-19-13-11-17-37(39)53(41)61(69)63(55)71)57-58(65(67)73)60(68(66(57)74)32-34(8-4)16-10-6-2)48-24-22-46(76-48)52-28-36-26-42-44(30-50(36)78-52)56-40-20-14-12-18-38(40)54(42)62(70)64(56)72/h11-14,17-30,33-34H,5-10,15-16,31-32H2,1-4H3.

What are the key properties of 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1097.42 g/mol, XLogP of 17.18, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[5-(18,19-dioxo-5-thiapentacyclo[9.6.2.02,10.04,8.012,17]nonadeca-1,3,6,8,10,12,14,16-octaen-6-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122386862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).