11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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

C76H72BN3O — CID 174090950

About 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 174090950) has the molecular formula C76H72BN3O and a molecular weight of 1054.24 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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: 174090950
• Molecular Formula: C76H72BN3O
• Molecular Weight: 1054.24 g/mol
• Exact Mass: 1053.58
• IUPAC Name: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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(c2ccc3c(c2)N(c2cccc(-c4cccc5c4oc4ccccc45)c2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C76H72BN3O/c1-73(2,3)51-32-37-55(38-33-51)78(65-30-18-16-26-59(65)49-22-14-13-15-23-49)58-41-42-63-67(48-58)80(57-25-20-24-50(44-57)60-28-21-29-62-61-27-17-19-31-70(61)81-72(60)62)69-47-54(76(10,11)12)46-68-71(69)77(63)64-45-53(75(7,8)9)36-43-66(64)79(68)56-39-34-52(35-40-56)74(4,5)6/h13-48H,1-12H3
• InChIKey: UEDMCWAWSGTBQN-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.24
LogP ≤ 5	19.66
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-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 174090950) is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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(c2ccc3c(c2)N(c2cccc(-c4cccc5c4oc4ccccc45)c2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 UEDMCWAWSGTBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H72BN3O/c1-73(2,3)51-32-37-55(38-33-51)78(65-30-18-16-26-59(65)49-22-14-13-15-23-49)58-41-42-63-67(48-58)80(57-25-20-24-50(44-57)60-28-21-29-62-61-27-17-19-31-70(61)81-72(60)62)69-47-54(76(10,11)12)46-68-71(69)77(63)64-45-53(75(7,8)9)36-43-66(64)79(68)56-39-34-52(35-40-56)74(4,5)6/h13-48H,1-12H3.

What are the key properties of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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?

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 1054.24 g/mol, XLogP of 19.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(3-dibenzofuran-4-ylphenyl)-N-(2-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 174090950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).