4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C32H32BN — CID 153159189

About 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 153159189) has the molecular formula C32H32BN and a molecular weight of 441.43 g/mol. Its IUPAC name is 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 153159189
• Molecular Formula: C32H32BN
• Molecular Weight: 441.43 g/mol
• Exact Mass: 441.26
• IUPAC Name: 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1cc(C)c(N2c3ccc(C)cc3B3c4ccccc4C(C)(C)c4c(C)ccc2c43)c(C)c1
• InChI: InChI=1S/C32H32BN/c1-19-12-14-27-26(18-19)33-25-11-9-8-10-24(25)32(6,7)29-21(3)13-15-28(30(29)33)34(27)31-22(4)16-20(2)17-23(31)5/h8-18H,1-7H3
• InChIKey: WCAAALVSIWBZNR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.43
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 153159189) is 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is Cc1cc(C)c(N2c3ccc(C)cc3B3c4ccccc4C(C)(C)c4c(C)ccc2c43)c(C)c1.

What is the InChIKey of 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is WCAAALVSIWBZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BN/c1-19-12-14-27-26(18-19)33-25-11-9-8-10-24(25)32(6,7)29-21(3)13-15-28(30(29)33)34(27)31-22(4)16-20(2)17-23(31)5/h8-18H,1-7H3.

What are the key properties of 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 441.43 g/mol, XLogP of 6.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 153159189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).