N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine

C65H59BN4O — CID 168753947

About N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine

N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine (PubChem CID 168753947) has the molecular formula C65H59BN4O and a molecular weight of 923.03 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine
• PubChem CID: 168753947
• Molecular Formula: C65H59BN4O
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.48
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine
• SMILES: Cc1cccc2c1oc1c(N3c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4B4c5c(cccc53)N(c3ccccc3)c3c5c(n(-c6ccccc6)c34)CCCC5)cccc12
• InChI: InChI=1S/C65H59BN4O/c1-42-19-16-25-50-51-26-17-30-57(62(51)71-61(42)50)70-56-29-18-28-55-59(56)66(63-60(68(55)45-20-10-8-11-21-45)52-24-14-15-27-54(52)69(63)46-22-12-9-13-23-46)53-40-39-49(41-58(53)70)67(47-35-31-43(32-36-47)64(2,3)4)48-37-33-44(34-38-48)65(5,6)7/h8-13,16-23,25-26,28-41H,14-15,24,27H2,1-7H3
• InChIKey: HAZBXHVUOGDEGK-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine (CID 168753947) is N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine is Cc1cccc2c1oc1c(N3c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4B4c5c(cccc53)N(c3ccccc3)c3c5c(n(-c6ccccc6)c34)CCCC5)cccc12.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine?

The InChIKey is HAZBXHVUOGDEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59BN4O/c1-42-19-16-25-50-51-26-17-30-57(62(51)71-61(42)50)70-56-29-18-28-55-59(56)66(63-60(68(55)45-20-10-8-11-21-45)52-24-14-15-27-54(52)69(63)46-22-12-9-13-23-46)53-40-39-49(41-58(53)70)67(47-35-31-43(32-36-47)64(2,3)4)48-37-33-44(34-38-48)65(5,6)7/h8-13,16-23,25-26,28-41H,14-15,24,27H2,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine?

N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine has a molecular weight of 923.03 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine is sourced from PubChem (CID 168753947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).