9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene

C34H16S2Se2 — CID 140732787

About 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene

9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene (PubChem CID 140732787) has the molecular formula C34H16S2Se2 and a molecular weight of 646.56 g/mol. Its IUPAC name is 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene.

Molecular Properties

• Compound Name: 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene
• PubChem CID: 140732787
• Molecular Formula: C34H16S2Se2
• Molecular Weight: 646.56 g/mol
• Exact Mass: 647.90
• IUPAC Name: 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene
• SMILES: c1cc2cc3cc4c(cc3cc2s1)[se]c1c4ccc2c1ccc1c3cc4cc5ccsc5cc4cc3[se]c12
• InChI: InChI=1S/C34H16S2Se2/c1-3-25-27-11-19-9-17-5-7-35-29(17)13-21(19)15-31(27)38-34(25)24-2-4-26-28-12-20-10-18-6-8-36-30(18)14-22(20)16-32(28)37-33(26)23(1)24/h1-16H
• InChIKey: LXWOERNZQSZDST-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.56
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene?

The IUPAC name of 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene (CID 140732787) is 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene.

What is the SMILES notation for 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene?

The canonical SMILES for 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene is c1cc2cc3cc4c(cc3cc2s1)[se]c1c4ccc2c1ccc1c3cc4cc5ccsc5cc4cc3[se]c12.

What is the InChIKey of 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene?

The InChIKey is LXWOERNZQSZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16S2Se2/c1-3-25-27-11-19-9-17-5-7-35-29(17)13-21(19)15-31(27)38-34(25)24-2-4-26-28-12-20-10-18-6-8-36-30(18)14-22(20)16-32(28)37-33(26)23(1)24/h1-16H.

What are the key properties of 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene?

9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene has a molecular weight of 646.56 g/mol, XLogP of 10.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,28-dithia-3,22-diselenadecacyclo[18.18.0.02,17.04,16.06,14.08,12.021,36.023,35.025,33.027,31]octatriaconta-1(20),2(17),4(16),5,7,10,12,14,18,21(36),23(35),24,26,29,31,33,37-heptadecaene is sourced from PubChem (CID 140732787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).