4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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

C66H60BN3O — CID 174290981

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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 174290981) has the molecular formula C66H60BN3O and a molecular weight of 922.04 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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: 174290981
• Molecular Formula: C66H60BN3O
• Molecular Weight: 922.04 g/mol
• Exact Mass: 921.48
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C66H60BN3O/c1-64(2,3)44-29-35-50(36-30-44)70-58-38-32-46(66(7,8)9)40-56(58)67-55-39-45(65(4,5)6)31-37-57(55)69(49-33-27-43(28-34-49)52-24-18-25-54-53-23-16-17-26-61(53)71-63(52)54)59-41-51(42-60(70)62(59)67)68(47-19-12-10-13-20-47)48-21-14-11-15-22-48/h10-42H,1-9H3
• InChIKey: DDVPHCCXGDQBRE-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.04
LogP ≤ 5	16.70
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 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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 174290981) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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 DDVPHCCXGDQBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60BN3O/c1-64(2,3)44-29-35-50(36-30-44)70-58-38-32-46(66(7,8)9)40-56(58)67-55-39-45(65(4,5)6)31-37-57(55)69(49-33-27-43(28-34-49)52-24-18-25-54-53-23-16-17-26-61(53)71-63(52)54)59-41-51(42-60(70)62(59)67)68(47-19-12-10-13-20-47)48-21-14-11-15-22-48/h10-42H,1-9H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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 922.04 g/mol, XLogP of 16.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N-diphenyl-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 174290981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).