4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene

C38H25BN2OS2 — CID 174066823

About 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene

4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene (PubChem CID 174066823) has the molecular formula C38H25BN2OS2 and a molecular weight of 600.58 g/mol. Its IUPAC name is 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
• PubChem CID: 174066823
• Molecular Formula: C38H25BN2OS2
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.15
• IUPAC Name: 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
• SMILES: CSc1ccc(N2c3ccc(SC)cc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)cc1
• InChI: InChI=1S/C38H25BN2OS2/c1-43-23-16-14-22(15-17-23)40-32-19-18-24(44-2)20-30(32)39-36-29(21-34-35(38(36)40)28-9-4-6-13-33(28)42-34)27-11-7-10-26-25-8-3-5-12-31(25)41(39)37(26)27/h3-21H,1-2H3
• InChIKey: OSEJIAAQACUGIS-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	9.56
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 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The IUPAC name of 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene (CID 174066823) is 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene.

What is the SMILES notation for 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The canonical SMILES for 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene is CSc1ccc(N2c3ccc(SC)cc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)cc1.

What is the InChIKey of 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The InChIKey is OSEJIAAQACUGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2OS2/c1-43-23-16-14-22(15-17-23)40-32-19-18-24(44-2)20-30(32)39-36-29(21-34-35(38(36)40)28-9-4-6-13-33(28)42-34)27-11-7-10-26-25-8-3-5-12-31(25)41(39)37(26)27/h3-21H,1-2H3.

What are the key properties of 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene has a molecular weight of 600.58 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene is sourced from PubChem (CID 174066823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).