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

C78H84BN3O2 — CID 174265879

About 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine

4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine (PubChem CID 174265879) has the molecular formula C78H84BN3O2 and a molecular weight of 1106.36 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine
• PubChem CID: 174265879
• Molecular Formula: C78H84BN3O2
• Molecular Weight: 1106.36 g/mol
• Exact Mass: 1105.67
• IUPAC Name: 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5oc6ccccc6c25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2O3)cc1
• InChI: InChI=1S/C78H84BN3O2/c1-73(2,3)49-23-33-55(34-24-49)80(56-35-25-50(26-36-56)74(4,5)6)59-45-65(71-61-21-19-20-22-67(61)83-69(71)47-59)82-64-41-31-53(77(13,14)15)43-62(64)79-63-44-54(78(16,17)18)32-42-68(63)84-70-48-60(46-66(82)72(70)79)81(57-37-27-51(28-38-57)75(7,8)9)58-39-29-52(30-40-58)76(10,11)12/h19-48H,1-18H3
• InChIKey: JMOBETLMTNEHQP-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 32.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.36
LogP ≤ 5	20.72
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 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine?

The IUPAC name of 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine (CID 174265879) is 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine?

The canonical SMILES for 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5oc6ccccc6c25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2O3)cc1.

What is the InChIKey of 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine?

The InChIKey is JMOBETLMTNEHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84BN3O2/c1-73(2,3)49-23-33-55(34-24-49)80(56-35-25-50(26-36-56)74(4,5)6)59-45-65(71-61-21-19-20-22-67(61)83-69(71)47-59)82-64-41-31-53(77(13,14)15)43-62(64)79-63-44-54(78(16,17)18)32-42-68(63)84-70-48-60(46-66(82)72(70)79)81(57-37-27-51(28-38-57)75(7,8)9)58-39-29-52(30-40-58)76(10,11)12/h19-48H,1-18H3.

What are the key properties of 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine?

4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine has a molecular weight of 1106.36 g/mol, XLogP of 20.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-aza-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-11-amine is sourced from PubChem (CID 174265879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).