19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene

C68H71BN2O2 — CID 171049911

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene (PubChem CID 171049911) has the molecular formula C68H71BN2O2 and a molecular weight of 959.14 g/mol. Its IUPAC name is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene.

Molecular Properties

• Compound Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene
• PubChem CID: 171049911
• Molecular Formula: C68H71BN2O2
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.56
• IUPAC Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4
• InChI: InChI=1S/C68H71BN2O2/c1-43-35-60-64-61(36-43)71(55-38-48(45-17-24-51(25-18-45)66(5,6)7)37-49(39-55)46-19-26-52(27-20-46)67(8,9)10)58-40-47(44-15-22-50(23-16-44)65(2,3)4)21-32-56(58)69(64)57-41-62-63(73-34-14-33-72-62)42-59(57)70(60)54-30-28-53(29-31-54)68(11,12)13/h15-32,35-42H,14,33-34H2,1-13H3
• InChIKey: ZDKYNIPCZBCKPB-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.14
LogP ≤ 5	16.43
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 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

The IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene (CID 171049911) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene.

What is the SMILES notation for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

The canonical SMILES for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4.

What is the InChIKey of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

The InChIKey is ZDKYNIPCZBCKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71BN2O2/c1-43-35-60-64-61(36-43)71(55-38-48(45-17-24-51(25-18-45)66(5,6)7)37-49(39-55)46-19-26-52(27-20-46)67(8,9)10)58-40-47(44-15-22-50(23-16-44)65(2,3)4)21-32-56(58)69(64)57-41-62-63(73-34-14-33-72-62)42-59(57)70(60)54-30-28-53(29-31-54)68(11,12)13/h15-32,35-42H,14,33-34H2,1-13H3.

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene has a molecular weight of 959.14 g/mol, XLogP of 16.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(4-tert-butylphenyl)-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),21,23-nonaene is sourced from PubChem (CID 171049911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).