11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C33H25BN2 — CID 176871149

About 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 176871149) has the molecular formula C33H25BN2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 176871149
• Molecular Formula: C33H25BN2
• Molecular Weight: 461.40 g/mol
• Exact Mass: 461.22
• IUPAC Name: 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [2H]C(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cccc4c1B3c1c-4cccc1N2c1ccccc1
• InChI: InChI=1S/C33H25BN2/c1-21(2)22-19-29-33-30(20-22)36(24-13-7-4-8-14-24)28-18-10-16-26-25-15-9-17-27(31(25)34(33)32(26)28)35(29)23-11-5-3-6-12-23/h3-21H,1-2H3/i21D
• InChIKey: CIYJEZLYTJBUKZ-KRLANHAZSA-N
• XLogP: 6.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 176871149) is 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [2H]C(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cccc4c1B3c1c-4cccc1N2c1ccccc1.

What is the InChIKey of 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is CIYJEZLYTJBUKZ-KRLANHAZSA-N. The full InChI is InChI=1S/C33H25BN2/c1-21(2)22-19-29-33-30(20-22)36(24-13-7-4-8-14-24)28-18-10-16-26-25-15-9-17-27(31(25)34(33)32(26)28)35(29)23-11-5-3-6-12-23/h3-21H,1-2H3/i21D.

What are the key properties of 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 461.40 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-deuteriopropan-2-yl)-8,14-diphenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 176871149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).