30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene

C32H18BN3 — CID 169286846

About 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene

30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene (PubChem CID 169286846) has the molecular formula C32H18BN3 and a molecular weight of 455.33 g/mol. Its IUPAC name is 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene
• PubChem CID: 169286846
• Molecular Formula: C32H18BN3
• Molecular Weight: 455.33 g/mol
• Exact Mass: 455.16
• IUPAC Name: 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene
• SMILES: c1ccc(N2c3cccc4c3B3c5c2cccc5-n2c3c3c5c(cccc52)-c2ccccc2N43)cc1
• InChI: InChI=1S/C32H18BN3/c1-2-9-19(10-3-1)34-24-15-7-17-26-29(24)33-30-25(34)16-8-18-27(30)36-23-14-6-12-21-20-11-4-5-13-22(20)35(26)31(28(21)23)32(33)36/h1-18H
• InChIKey: CQBMOHWDAOXJJZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.33
LogP ≤ 5	6.01
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 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene?

The IUPAC name of 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene (CID 169286846) is 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene.

What is the SMILES notation for 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene?

The canonical SMILES for 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene is c1ccc(N2c3cccc4c3B3c5c2cccc5-n2c3c3c5c(cccc52)-c2ccccc2N43)cc1.

What is the InChIKey of 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene?

The InChIKey is CQBMOHWDAOXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BN3/c1-2-9-19(10-3-1)34-24-15-7-17-26-29(24)33-30-25(34)16-8-18-27(30)36-23-14-6-12-21-20-11-4-5-13-22(20)35(26)31(28(21)23)32(33)36/h1-18H.

What are the key properties of 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene?

30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene has a molecular weight of 455.33 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-phenyl-6,21,30-triaza-28-boranonacyclo[24.3.1.05,29.06,10.07,28.08,21.09,14.015,20.022,27]triaconta-1,3,5(29),7,9(14),10,12,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 169286846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).