N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine

C83H84BN3O — CID 174265348

About N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine

N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine (PubChem CID 174265348) has the molecular formula C83H84BN3O and a molecular weight of 1150.42 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine
• PubChem CID: 174265348
• Molecular Formula: C83H84BN3O
• Molecular Weight: 1150.42 g/mol
• Exact Mass: 1149.67
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)c5cc(-c6cccc7c6oc6ccccc67)cc3c54)cc3c2C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C83H84BN3O/c1-78(2,3)52-29-37-57(38-30-52)85(58-39-31-53(32-40-58)79(4,5)6)71-50-60(49-65-62-23-18-20-27-66(62)83(16,17)75(65)71)87-70-44-36-56(82(13,14)15)48-68(70)84-67-47-55(81(10,11)12)35-43-69(67)86(59-41-33-54(34-42-59)80(7,8)9)72-45-51(46-73(87)76(72)84)61-25-22-26-64-63-24-19-21-28-74(63)88-77(61)64/h18-50H,1-17H3
• InChIKey: WUKKURSUYZSTEL-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.42
LogP ≤ 5	21.60
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-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine (CID 174265348) is N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)c5cc(-c6cccc7c6oc6ccccc67)cc3c54)cc3c2C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine?

The InChIKey is WUKKURSUYZSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H84BN3O/c1-78(2,3)52-29-37-57(38-30-52)85(58-39-31-53(32-40-58)79(4,5)6)71-50-60(49-65-62-23-18-20-27-66(62)83(16,17)75(65)71)87-70-44-36-56(82(13,14)15)48-68(70)84-67-47-55(81(10,11)12)35-43-69(67)86(59-41-33-54(34-42-59)80(7,8)9)72-45-51(46-73(87)76(72)84)61-25-22-26-64-63-24-19-21-28-74(63)88-77(61)64/h18-50H,1-17H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine?

N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine has a molecular weight of 1150.42 g/mol, XLogP of 21.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-9,9-dimethylfluoren-1-amine is sourced from PubChem (CID 174265348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).