2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione

C72H35N3O6S10Se3 — CID 159899734

About 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione

2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 159899734) has the molecular formula C72H35N3O6S10Se3 and a molecular weight of 1595.64 g/mol. Its IUPAC name is 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 159899734
• Molecular Formula: C72H35N3O6S10Se3
• Molecular Weight: 1595.64 g/mol
• Exact Mass: 1596.72
• IUPAC Name: 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione
• SMILES: O=C1/C(=C\c2ccc(N3c4ccsc4Sc4sccc43)[se]2)C(=O)c2cc3sccc3cc21.O=C1C(=Cc2ccc(N3c4ccsc4Sc4sccc43)[se]2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2ccc(N3c4ccsc4Sc4sccc43)[se]2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H13NO2S3Se.C24H11NO2S4Se.C22H11NO2S3Se/c28-23-17-11-14-3-1-2-4-15(14)12-18(17)24(29)19(23)13-16-5-6-22(33-16)27-20-7-9-30-25(20)32-26-21(27)8-10-31-26;26-21-14-9-12-3-6-28-19(12)11-15(14)22(27)16(21)10-13-1-2-20(32-13)25-17-4-7-29-23(17)31-24-18(25)5-8-30-24;24-19-13-3-1-2-4-14(13)20(25)15(19)11-12-5-6-18(29-12)23-16-7-9-26-21(16)28-22-17(23)8-10-27-22/h1-13H;1-11H;1-11H/b;16-10+
• InChIKey: NVULBFNFTXHGGB-GDFACGBDSA-N
• XLogP: 21.16
• TPSA: 112.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.64
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione (CID 159899734) is 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione is O=C1/C(=C\c2ccc(N3c4ccsc4Sc4sccc43)[se]2)C(=O)c2cc3sccc3cc21.O=C1C(=Cc2ccc(N3c4ccsc4Sc4sccc43)[se]2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2ccc(N3c4ccsc4Sc4sccc43)[se]2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is NVULBFNFTXHGGB-GDFACGBDSA-N. The full InChI is InChI=1S/C26H13NO2S3Se.C24H11NO2S4Se.C22H11NO2S3Se/c28-23-17-11-14-3-1-2-4-15(14)12-18(17)24(29)19(23)13-16-5-6-22(33-16)27-20-7-9-30-25(20)32-26-21(27)8-10-31-26;26-21-14-9-12-3-6-28-19(12)11-15(14)22(27)16(21)10-13-1-2-20(32-13)25-17-4-7-29-23(17)31-24-18(25)5-8-30-24;24-19-13-3-1-2-4-14(13)20(25)15(19)11-12-5-6-18(29-12)23-16-7-9-26-21(16)28-22-17(23)8-10-27-22/h1-13H;1-11H;1-11H/b;16-10+;.

What are the key properties of 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione?

2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 1595.64 g/mol, XLogP of 21.16, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(6E)-6-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]cyclopenta[f][1]benzothiole-5,7-dione;2-[[5-(2,4,12-trithia-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-8-yl)selenophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 159899734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).