4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine

C77H72BN3O2 — CID 167359569

About 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine

4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine (PubChem CID 167359569) has the molecular formula C77H72BN3O2 and a molecular weight of 1082.25 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine
• PubChem CID: 167359569
• Molecular Formula: C77H72BN3O2
• Molecular Weight: 1082.25 g/mol
• Exact Mass: 1081.57
• IUPAC Name: 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine
• SMILES: Cc1cccc2c1oc1c(N(c3ccccc3)c3cc4c5c(c3)N(c3ccccc3-c3cccc6c3oc3c(C(C)(C)C)cccc36)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cccc12
• InChI: InChI=1S/C77H72BN3O2/c1-47-23-19-27-56-59-31-22-34-66(73(59)82-70(47)56)79(51-24-15-14-16-25-51)53-45-67-69-68(46-53)81(63-33-18-17-26-54(63)55-28-20-29-57-58-30-21-32-60(77(11,12)13)72(58)83-71(55)57)65-42-38-50(76(8,9)10)44-62(65)78(69)61-43-49(75(5,6)7)37-41-64(61)80(67)52-39-35-48(36-40-52)74(2,3)4/h14-46H,1-13H3
• InChIKey: PPOSTLQHTYSLQC-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.25
LogP ≤ 5	20.20
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-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine?

The IUPAC name of 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine (CID 167359569) is 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine is Cc1cccc2c1oc1c(N(c3ccccc3)c3cc4c5c(c3)N(c3ccccc3-c3cccc6c3oc3c(C(C)(C)C)cccc36)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cccc12.

What is the InChIKey of 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine?

The InChIKey is PPOSTLQHTYSLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H72BN3O2/c1-47-23-19-27-56-59-31-22-34-66(73(59)82-70(47)56)79(51-24-15-14-16-25-51)53-45-67-69-68(46-53)81(63-33-18-17-26-54(63)55-28-20-29-57-58-30-21-32-60(77(11,12)13)72(58)83-71(55)57)65-42-38-50(76(8,9)10)44-62(65)78(69)61-43-49(75(5,6)7)37-41-64(61)80(67)52-39-35-48(36-40-52)74(2,3)4/h14-46H,1-13H3.

What are the key properties of 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine?

4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine has a molecular weight of 1082.25 g/mol, XLogP of 20.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-[2-(6-tert-butyldibenzofuran-4-yl)phenyl]-14-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)-N-phenyl-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-11-amine is sourced from PubChem (CID 167359569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).