20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C69H79BN2O — CID 166019006

About 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 166019006) has the molecular formula C69H79BN2O and a molecular weight of 963.22 g/mol. Its IUPAC name is 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 166019006
• Molecular Formula: C69H79BN2O
• Molecular Weight: 963.22 g/mol
• Exact Mass: 962.63
• IUPAC Name: 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1oc4ccc(C(C)(C)C)cc4c1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C69H79BN2O/c1-42-32-58-62-59(33-42)72(54-28-23-47(24-29-54)64(2,3)4)63-61(55-41-48(65(5,6)7)25-31-60(55)73-63)70(62)56-38-44(46-36-51(68(14,15)16)40-52(37-46)69(17,18)19)22-30-57(56)71(58)53-26-20-43(21-27-53)45-34-49(66(8,9)10)39-50(35-45)67(11,12)13/h20-41H,1-19H3
• InChIKey: DCQSRSDGCXPHBJ-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.22
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 166019006) is 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1oc4ccc(C(C)(C)C)cc4c1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is DCQSRSDGCXPHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79BN2O/c1-42-32-58-62-59(33-42)72(54-28-23-47(24-29-54)64(2,3)4)63-61(55-41-48(65(5,6)7)25-31-60(55)73-63)70(62)56-38-44(46-36-51(68(14,15)16)40-52(37-46)69(17,18)19)22-30-57(56)71(58)53-26-20-43(21-27-53)45-34-49(66(8,9)10)39-50(35-45)67(11,12)13/h20-41H,1-19H3.

What are the key properties of 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 963.22 g/mol, XLogP of 17.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 166019006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).