11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C76H72BN3 — CID 171764734

About 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 171764734) has the molecular formula C76H72BN3 and a molecular weight of 1038.24 g/mol. Its IUPAC name is 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 171764734
• Molecular Formula: C76H72BN3
• Molecular Weight: 1038.24 g/mol
• Exact Mass: 1037.58
• IUPAC Name: 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: CC(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C76H72BN3/c1-50(2)51-31-36-58(37-32-51)78(57-27-19-14-20-28-57)61-41-43-66-69(49-61)79(59-38-33-52(34-39-59)73(3,4)5)70-46-56(75(9,10)11)47-71-72(70)77(66)67-45-55(74(6,7)8)35-44-68(67)80(71)60-40-42-63-62-29-21-22-30-64(62)76(65(63)48-60,53-23-15-12-16-24-53)54-25-17-13-18-26-54/h12-50H,1-11H3
• InChIKey: AJOUOMMAISMXHP-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.24
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 171764734) is 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is CC(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is AJOUOMMAISMXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H72BN3/c1-50(2)51-31-36-58(37-32-51)78(57-27-19-14-20-28-57)61-41-43-66-69(49-61)79(59-38-33-52(34-39-59)73(3,4)5)70-46-56(75(9,10)11)47-71-72(70)77(66)67-45-55(74(6,7)8)35-44-68(67)80(71)60-40-42-63-62-29-21-22-30-64(62)76(65(63)48-60,53-23-15-12-16-24-53)54-25-17-13-18-26-54/h12-50H,1-11H3.

What are the key properties of 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 1038.24 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N-phenyl-N-(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).