14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C43H45BN2O2 — CID 171422654

About 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 171422654) has the molecular formula C43H45BN2O2 and a molecular weight of 632.66 g/mol. Its IUPAC name is 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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: 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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: 171422654
• Molecular Formula: C43H45BN2O2
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.36
• IUPAC Name: 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4N(c4ccc5c(c4)OCO5)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C43H45BN2O2/c1-41(2,3)27-14-17-30(18-15-27)45-35-20-16-28(42(4,5)6)22-33(35)44-32-12-10-11-13-34(32)46(31-19-21-38-39(25-31)48-26-47-38)37-24-29(43(7,8)9)23-36(45)40(37)44/h10-25H,26H2,1-9H3
• InChIKey: NOINHUGKIULEPO-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 171422654) is 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4N(c4ccc5c(c4)OCO5)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 NOINHUGKIULEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45BN2O2/c1-41(2,3)27-14-17-30(18-15-27)45-35-20-16-28(42(4,5)6)22-33(35)44-32-12-10-11-13-34(32)46(31-19-21-38-39(25-31)48-26-47-38)37-24-29(43(7,8)9)23-36(45)40(37)44/h10-25H,26H2,1-9H3.

What are the key properties of 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 632.66 g/mol, XLogP of 9.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1,3-benzodioxol-5-yl)-4,11-ditert-butyl-8-(4-tert-butylphenyl)-8,14-diaza-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 171422654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).