4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C48H51BN2O2 — CID 171422672

About 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 171422672) has the molecular formula C48H51BN2O2 and a molecular weight of 698.76 g/mol. Its IUPAC name is 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 171422672
• Molecular Formula: C48H51BN2O2
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.40
• IUPAC Name: 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1OCCCO4)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)CC(C)(C)C2)CC(C)(C)C3
• InChI: InChI=1S/C48H51BN2O2/c1-29-19-41-44-42(20-29)51(39-11-9-12-43-45(39)53-18-10-17-52-43)38-16-14-34(46(2,3)4)24-37(38)49(44)36-22-32-27-48(7,8)28-33(32)23-40(36)50(41)35-15-13-30-25-47(5,6)26-31(30)21-35/h9,11-16,19-24H,10,17-18,25-28H2,1-8H3
• InChIKey: MZENASVFVQUANV-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	9.79
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 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 171422672) is 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1OCCCO4)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)CC(C)(C)C2)CC(C)(C)C3.

What is the InChIKey of 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is MZENASVFVQUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51BN2O2/c1-29-19-41-44-42(20-29)51(39-11-9-12-43-45(39)53-18-10-17-52-43)38-16-14-34(46(2,3)4)24-37(38)49(44)36-22-32-27-48(7,8)28-33(32)23-40(36)50(41)35-15-13-30-25-47(5,6)26-31(30)21-35/h9,11-16,19-24H,10,17-18,25-28H2,1-8H3.

What are the key properties of 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 698.76 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-14-(2,2-dimethyl-1,3-dihydroinden-5-yl)-11,19,19-trimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 171422672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).