11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine

C78H68BN3O — CID 176635346

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine (PubChem CID 176635346) has the molecular formula C78H68BN3O and a molecular weight of 1074.23 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine
• PubChem CID: 176635346
• Molecular Formula: C78H68BN3O
• Molecular Weight: 1074.23 g/mol
• Exact Mass: 1073.55
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc(-c4cccc5oc6ccccc6c45)c2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2cccc(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C78H68BN3O/c1-76(2,3)56-34-38-59(39-35-56)80(60-40-36-57(37-41-60)77(4,5)6)63-42-44-67-69(50-63)82(62-28-19-26-55(46-62)64-30-20-32-73-74(64)65-29-16-17-31-72(65)83-73)71-49-58(78(7,8)9)48-70-75(71)79(67)66-43-33-54(52-23-14-11-15-24-52)47-68(66)81(70)61-27-18-25-53(45-61)51-21-12-10-13-22-51/h10-50H,1-9H3
• InChIKey: OQJZHGSTJZAHCW-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.23
LogP ≤ 5	20.03
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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine (CID 176635346) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc(-c4cccc5oc6ccccc6c45)c2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2cccc(-c3ccccc3)c2)cc1.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine?

The InChIKey is OQJZHGSTJZAHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H68BN3O/c1-76(2,3)56-34-38-59(39-35-56)80(60-40-36-57(37-41-60)77(4,5)6)63-42-44-67-69(50-63)82(62-28-19-26-55(46-62)64-30-20-32-73-74(64)65-29-16-17-31-72(65)83-73)71-49-58(78(7,8)9)48-70-75(71)79(67)66-43-33-54(52-23-14-11-15-24-52)47-68(66)81(70)61-27-18-25-53(45-61)51-21-12-10-13-22-51/h10-50H,1-9H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine has a molecular weight of 1074.23 g/mol, XLogP of 20.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-1-ylphenyl)-17-phenyl-14-(3-phenylphenyl)-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-5-amine is sourced from PubChem (CID 176635346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).