31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene

C38H23BN2OS2 — CID 174066865

About 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene

31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene (PubChem CID 174066865) has the molecular formula C38H23BN2OS2 and a molecular weight of 598.56 g/mol. Its IUPAC name is 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene.

Molecular Properties

• Compound Name: 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene
• PubChem CID: 174066865
• Molecular Formula: C38H23BN2OS2
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.13
• IUPAC Name: 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene
• SMILES: CSc1cccc2c1c1c(SC)ccc3c1n2-c1c2c(cc4c1oc1ccccc14)-c1cccc4c5ccccc5n(c14)B23
• InChI: InChI=1S/C38H23BN2OS2/c1-43-30-16-8-14-28-32(30)33-31(44-2)18-17-26-36(33)40(28)37-34-24(19-25-21-10-4-6-15-29(21)42-38(25)37)23-12-7-11-22-20-9-3-5-13-27(20)41(35(22)23)39(26)34/h3-19H,1-2H3
• InChIKey: VEJNEDBKRNPMLU-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 23.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene?

The IUPAC name of 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene (CID 174066865) is 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene.

What is the SMILES notation for 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene?

The canonical SMILES for 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene is CSc1cccc2c1c1c(SC)ccc3c1n2-c1c2c(cc4c1oc1ccccc14)-c1cccc4c5ccccc5n(c14)B23.

What is the InChIKey of 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene?

The InChIKey is VEJNEDBKRNPMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BN2OS2/c1-43-30-16-8-14-28-32(30)33-31(44-2)18-17-26-36(33)40(28)37-34-24(19-25-21-10-4-6-15-29(21)42-38(25)37)23-12-7-11-22-20-9-3-5-13-27(20)41(35(22)23)39(26)34/h3-19H,1-2H3.

What are the key properties of 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene?

31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene has a molecular weight of 598.56 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene is sourced from PubChem (CID 174066865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).