11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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

C76H73BN4O — CID 174265509

About 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 174265509) has the molecular formula C76H73BN4O and a molecular weight of 1069.26 g/mol. Its IUPAC name is 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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: 174265509
• Molecular Formula: C76H73BN4O
• Molecular Weight: 1069.26 g/mol
• Exact Mass: 1068.59
• IUPAC Name: 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C76H73BN4O/c1-48-18-29-55(30-19-48)78(56-31-20-49(2)21-32-56)60-39-40-63-66(45-60)80(59-37-26-52(27-38-59)74(5,6)7)68-43-54(76(11,12)13)44-69-73(68)77(63)64-42-53(75(8,9)10)28-41-65(64)81(69)61-46-67(72-62-16-14-15-17-70(62)82-71(72)47-61)79(57-33-22-50(3)23-34-57)58-35-24-51(4)25-36-58/h14-47H,1-13H3
• InChIKey: QFLBHGQYOXEOFP-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.26
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 174265509) is 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3c(c2)oc2ccccc23)cc1.

What is the InChIKey of 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 QFLBHGQYOXEOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H73BN4O/c1-48-18-29-55(30-19-48)78(56-31-20-49(2)21-32-56)60-39-40-63-66(45-60)80(59-37-26-52(27-38-59)74(5,6)7)68-43-54(76(11,12)13)44-69-73(68)77(63)64-42-53(75(8,9)10)28-41-65(64)81(69)61-46-67(72-62-16-14-15-17-70(62)82-71(72)47-61)79(57-33-22-50(3)23-34-57)58-35-24-51(4)25-36-58/h14-47H,1-13H3.

What are the key properties of 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 1069.26 g/mol, XLogP of 19.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-8-(4-tert-butylphenyl)-14-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzofuran-3-yl]-N,N-bis(4-methylphenyl)-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 174265509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).