22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene

C51H47BN2O2 — CID 171422721

About 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene

22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene (PubChem CID 171422721) has the molecular formula C51H47BN2O2 and a molecular weight of 730.76 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene
• PubChem CID: 171422721
• Molecular Formula: C51H47BN2O2
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.37
• IUPAC Name: 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)OCCO4)c1c(ccc4ccccc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C51H47BN2O2/c1-32-27-44-48-45(28-32)54(43-31-47-46(55-25-26-56-47)30-39(43)33-13-9-8-10-14-33)49-38-16-12-11-15-34(38)17-23-40(49)52(48)41-29-36(51(5,6)7)20-24-42(41)53(44)37-21-18-35(19-22-37)50(2,3)4/h8-24,27-31H,25-26H2,1-7H3
• InChIKey: XAXDQDNWQDGIGL-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	11.26
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 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene?

The IUPAC name of 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene (CID 171422721) is 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene.

What is the SMILES notation for 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene?

The canonical SMILES for 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)OCCO4)c1c(ccc4ccccc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene?

The InChIKey is XAXDQDNWQDGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47BN2O2/c1-32-27-44-48-45(28-32)54(43-31-47-46(55-25-26-56-47)30-39(43)33-13-9-8-10-14-33)49-38-16-12-11-15-34(38)17-23-40(49)52(48)41-29-36(51(5,6)7)20-24-42(41)53(44)37-21-18-35(19-22-37)50(2,3)4/h8-24,27-31H,25-26H2,1-7H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene?

22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene has a molecular weight of 730.76 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 171422721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).