5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C63H69BN2 — CID 167393994

About 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 167393994) has the molecular formula C63H69BN2 and a molecular weight of 865.07 g/mol. Its IUPAC name is 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 167393994
• Molecular Formula: C63H69BN2
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.56
• IUPAC Name: 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: CC1(C)Cc2cc3c(cc2C1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C63H69BN2/c1-59(2,3)43-23-20-24-47(33-43)65-55-35-45(61(7,8)9)27-29-51(55)64-52-31-41-38-63(13,14)39-42(41)32-54(52)66(57-37-46(62(10,11)12)36-56(65)58(57)64)53-30-28-44(60(4,5)6)34-50(53)49-26-19-18-25-48(49)40-21-16-15-17-22-40/h15-37H,38-39H2,1-14H3
• InChIKey: YUMRQHHIOHZTAW-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 167393994) is 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is CC1(C)Cc2cc3c(cc2C1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.

What is the InChIKey of 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is YUMRQHHIOHZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69BN2/c1-59(2,3)43-23-20-24-47(33-43)65-55-35-45(61(7,8)9)27-29-51(55)64-52-31-41-38-63(13,14)39-42(41)32-54(52)66(57-37-46(62(10,11)12)36-56(65)58(57)64)53-30-28-44(60(4,5)6)34-50(53)49-26-19-18-25-48(49)40-21-16-15-17-22-40/h15-37H,38-39H2,1-14H3.

What are the key properties of 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 865.07 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-ditert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-19,19-dimethyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 167393994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).