11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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

C76H80BN3O — CID 177058394

About 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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 177058394) has the molecular formula C76H80BN3O and a molecular weight of 1062.31 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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: 177058394
• Molecular Formula: C76H80BN3O
• Molecular Weight: 1062.31 g/mol
• Exact Mass: 1061.64
• IUPAC Name: 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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: Cc1cc(C(C)(C)C)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C76H80BN3O/c1-47-41-53(75(12,13)14)42-48(2)70(47)80-64-40-31-52(74(9,10)11)43-63(64)77-62-39-38-58(78(55-34-27-50(28-35-55)72(3,4)5)56-36-29-51(30-37-56)73(6,7)8)46-65(62)79(66-44-54(76(15,16)17)45-67(80)69(66)77)57-32-25-49(26-33-57)59-22-20-23-61-60-21-18-19-24-68(60)81-71(59)61/h18-46H,1-17H3
• InChIKey: PVIWUSFKUITDAN-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.31
LogP ≤ 5	19.91
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 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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 177058394) is 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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 Cc1cc(C(C)(C)C)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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 PVIWUSFKUITDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80BN3O/c1-47-41-53(75(12,13)14)42-48(2)70(47)80-64-40-31-52(74(9,10)11)43-63(64)77-62-39-38-58(78(55-34-27-50(28-35-55)72(3,4)5)56-36-29-51(30-37-56)73(6,7)8)46-65(62)79(66-44-54(76(15,16)17)45-67(80)69(66)77)57-32-25-49(26-33-57)59-22-20-23-61-60-21-18-19-24-68(60)81-71(59)61/h18-46H,1-17H3.

What are the key properties of 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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 1062.31 g/mol, XLogP of 19.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-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 177058394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).