N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C66H66BN3O — CID 172531479

About N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 172531479) has the molecular formula C66H66BN3O and a molecular weight of 928.09 g/mol. Its IUPAC name is N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 172531479
• Molecular Formula: C66H66BN3O
• Molecular Weight: 928.09 g/mol
• Exact Mass: 927.53
• IUPAC Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2oc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C66H66BN3O/c1-63(2,3)45-22-30-49(31-23-45)68(50-32-24-46(25-33-50)64(4,5)6)53-38-39-55-58(42-53)69(51-34-26-47(27-35-51)65(7,8)9)56-19-16-20-57-60(56)67(55)62-61(70(57)52-36-28-48(29-37-52)66(10,11)12)54-41-44(21-40-59(54)71-62)43-17-14-13-15-18-43/h13-42H,1-12H3
• InChIKey: ZTRQYHDPDULESW-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.09
LogP ≤ 5	16.84
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 N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 172531479) is N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2oc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is ZTRQYHDPDULESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66BN3O/c1-63(2,3)45-22-30-49(31-23-45)68(50-32-24-46(25-33-50)64(4,5)6)53-38-39-55-58(42-53)69(51-34-26-47(27-35-51)65(7,8)9)56-19-16-20-57-60(56)67(55)62-61(70(57)52-36-28-48(29-37-52)66(10,11)12)54-41-44(21-40-59(54)71-62)43-17-14-13-15-18-43/h13-42H,1-12H3.

What are the key properties of N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 928.09 g/mol, XLogP of 16.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,14-tetrakis(4-tert-butylphenyl)-18-phenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 172531479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).