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

IUPAC18-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
SMILESB12C3=C(C=CC=C3N(C4=C1C(=C5C(=C4)C6=CC=CC=C6O5)C7=CC=CC8=C7N2C9=CC=CC=C89)C1=CC=CC=C1)C
InChIInChI=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
InChIKeyQZASQBLJXCCPNU-UHFFFAOYSA-N
MW522.40 g/mol
LogP—
Rot. Bonds1

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 522.40 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 Name18-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 CID174068817
Molecular FormulaC37H23BN2O
Molecular Weight522.40 g/mol
Exact Mass522.19
IUPAC Name18-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
SMILESB12C3=C(C=CC=C3N(C4=C1C(=C5C(=C4)C6=CC=CC=C6O5)C7=CC=CC8=C7N2C9=CC=CC=C89)C1=CC=CC=C1)C
InChIInChI=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
InChIKeyQZASQBLJXCCPNU-UHFFFAOYSA-N
XLogP—
TPSA21.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity999

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 B12C3=C(C=CC=C3N(C4=C1C(=C5C(=C4)C6=CC=CC=C6O5)C7=CC=CC8=C7N2C9=CC=CC=C89)C1=CC=CC=C1)C.
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 522.40 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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).