18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene

C37H23BN2O — CID 174068817

About 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene

18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene (PubChem CID 174068817) has the molecular formula C37H23BN2O and a molecular weight of 522.42 g/mol. Its IUPAC name is 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene
• PubChem CID: 174068817
• Molecular Formula: C37H23BN2O
• Molecular Weight: 522.42 g/mol
• Exact Mass: 522.19
• IUPAC Name: 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene
• SMILES: Cc1cccc2c1B1c3c(cc4c(oc5ccccc54)c3-c3cccc4c5ccccc5n1c34)N2c1ccccc1
• InChI: InChI=1S/C37H23BN2O/c1-22-11-9-19-30-34(22)38-35-31(39(30)23-12-3-2-4-13-23)21-28-25-15-6-8-20-32(25)41-37(28)33(35)27-17-10-16-26-24-14-5-7-18-29(24)40(38)36(26)27/h2-21H,1H3
• InChIKey: QZASQBLJXCCPNU-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	8.42
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 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene?

The IUPAC name of 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene (CID 174068817) is 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene.

What is the SMILES notation for 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene?

The canonical SMILES for 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene is Cc1cccc2c1B1c3c(cc4c(oc5ccccc54)c3-c3cccc4c5ccccc5n1c34)N2c1ccccc1.

What is the InChIKey of 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene?

The InChIKey is QZASQBLJXCCPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BN2O/c1-22-11-9-19-30-34(22)38-35-31(39(30)23-12-3-2-4-13-23)21-28-25-15-6-8-20-32(25)41-37(28)33(35)27-17-10-16-26-24-14-5-7-18-29(24)40(38)36(26)27/h2-21H,1H3.

What are the key properties of 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene?

18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene has a molecular weight of 522.42 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene is sourced from PubChem (CID 174068817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).