4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene

C68H65BN2 — CID 177085532

About 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene

4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene (PubChem CID 177085532) has the molecular formula C68H65BN2 and a molecular weight of 921.09 g/mol. Its IUPAC name is 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene
• PubChem CID: 177085532
• Molecular Formula: C68H65BN2
• Molecular Weight: 921.09 g/mol
• Exact Mass: 920.52
• IUPAC Name: 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C68H65BN2/c1-65(2,3)47-26-30-51(31-27-47)70-58-34-25-46(42-17-14-13-15-18-42)37-55(58)69-56-39-49(67(7,8)9)29-36-59(56)71(61-41-50(68(10,11)12)40-60(70)64(61)69)57-35-28-48(66(4,5)6)38-54(57)52-32-23-45-22-21-43-19-16-20-44-24-33-53(52)63(45)62(43)44/h13-41H,1-12H3
• InChIKey: VCOJNDJHQBSHHS-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.09
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene?

The IUPAC name of 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene (CID 177085532) is 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene.

What is the SMILES notation for 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene?

The canonical SMILES for 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene is CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene?

The InChIKey is VCOJNDJHQBSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BN2/c1-65(2,3)47-26-30-51(31-27-47)70-58-34-25-46(42-17-14-13-15-18-42)37-55(58)69-56-39-49(67(7,8)9)29-36-59(56)71(61-41-50(68(10,11)12)40-60(70)64(61)69)57-35-28-48(66(4,5)6)38-54(57)52-32-23-45-22-21-43-19-16-20-44-24-33-53(52)63(45)62(43)44/h13-41H,1-12H3.

What are the key properties of 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene?

4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene has a molecular weight of 921.09 g/mol, XLogP of 17.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-18-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-nonaene is sourced from PubChem (CID 177085532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).