26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene

C27H16BNS2 — CID 164769935

About 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene

26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene (PubChem CID 164769935) has the molecular formula C27H16BNS2 and a molecular weight of 429.38 g/mol. Its IUPAC name is 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
• PubChem CID: 164769935
• Molecular Formula: C27H16BNS2
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.08
• IUPAC Name: 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccccc1S2
• InChI: InChI=1S/C27H16BNS2/c1-15-13-20-24-23(14-15)30-22-12-5-3-9-18(22)28(24)19-10-6-8-17-25(19)29(20)26-16-7-2-4-11-21(16)31-27(17)26/h2-14H,1H3
• InChIKey: MDRCJWJHXLGVTL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

The IUPAC name of 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene (CID 164769935) is 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene.

What is the SMILES notation for 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

The canonical SMILES for 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene is Cc1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccccc1S2.

What is the InChIKey of 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

The InChIKey is MDRCJWJHXLGVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BNS2/c1-15-13-20-24-23(14-15)30-22-12-5-3-9-18(22)28(24)19-10-6-8-17-25(19)29(20)26-16-7-2-4-11-21(16)31-27(17)26/h2-14H,1H3.

What are the key properties of 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene has a molecular weight of 429.38 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene is sourced from PubChem (CID 164769935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).