4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene

C38H25BN2OS2 — CID 174066827

About 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene

4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene (PubChem CID 174066827) has the molecular formula C38H25BN2OS2 and a molecular weight of 600.58 g/mol. Its IUPAC name is 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene
• PubChem CID: 174066827
• Molecular Formula: C38H25BN2OS2
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.15
• IUPAC Name: 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene
• SMILES: CSc1ccc(N2c3ccc(SC)cc3B3c4c(cc5c(oc6ccccc65)c42)-c2cccc4c5ccccc5n3c24)cc1
• InChI: InChI=1S/C38H25BN2OS2/c1-43-23-16-14-22(15-17-23)40-33-19-18-24(44-2)20-31(33)39-35-29(21-30-26-9-4-6-13-34(26)42-38(30)37(35)40)28-11-7-10-27-25-8-3-5-12-32(25)41(39)36(27)28/h3-21H,1-2H3
• InChIKey: RRTPSZRPGKTGIP-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)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene?

The IUPAC name of 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene (CID 174066827) is 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene.

What is the SMILES notation for 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene?

The canonical SMILES for 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene is CSc1ccc(N2c3ccc(SC)cc3B3c4c(cc5c(oc6ccccc65)c42)-c2cccc4c5ccccc5n3c24)cc1.

What is the InChIKey of 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene?

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

What are the key properties of 4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene?

4-methylsulfanyl-8-(4-methylsulfanylphenyl)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),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)-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaene is sourced from PubChem (CID 174066827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).