17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene

C37H23BN2O2S — CID 174132655

About 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene

17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene (PubChem CID 174132655) has the molecular formula C37H23BN2O2S and a molecular weight of 570.48 g/mol. Its IUPAC name is 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
• PubChem CID: 174132655
• Molecular Formula: C37H23BN2O2S
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.16
• IUPAC Name: 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3N(c1ccccc1)c1cc3c(cc1-2)Oc1ccccc1S3
• InChI: InChI=1S/C37H23BN2O2S/c1-22-18-25-24-20-33-35(43-34-17-8-7-15-31(34)42-33)21-28(24)40(23-10-3-2-4-11-23)38-26-12-9-16-32-37(26)39(29(19-22)36(25)38)27-13-5-6-14-30(27)41-32/h2-21H,1H3
• InChIKey: PJKVHIJXKSAUCQ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	9.07
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 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?

The IUPAC name of 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene (CID 174132655) is 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?

The canonical SMILES for 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene is Cc1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3N(c1ccccc1)c1cc3c(cc1-2)Oc1ccccc1S3.

What is the InChIKey of 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?

The InChIKey is PJKVHIJXKSAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BN2O2S/c1-22-18-25-24-20-33-35(43-34-17-8-7-15-31(34)42-33)21-28(24)40(23-10-3-2-4-11-23)38-26-12-9-16-32-37(26)39(29(19-22)36(25)38)27-13-5-6-14-30(27)41-32/h2-21H,1H3.

What are the key properties of 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene?

17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene has a molecular weight of 570.48 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-34-phenyl-7,23-dioxa-30-thia-14,34-diaza-1-boranonacyclo[17.15.1.12,6.08,13.015,35.020,33.022,31.024,29.014,36]hexatriaconta-2(36),3,5,8,10,12,15,17,19(35),20,22(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174132655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).