19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene

C70H75BN2O2 — CID 171049726

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene (PubChem CID 171049726) has the molecular formula C70H75BN2O2 and a molecular weight of 987.19 g/mol. Its IUPAC name is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene.

Molecular Properties

• Compound Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
• PubChem CID: 171049726
• Molecular Formula: C70H75BN2O2
• Molecular Weight: 987.19 g/mol
• Exact Mass: 986.59
• IUPAC Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCCCO4)B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C70H75BN2O2/c1-43-35-60-63-61(36-43)73(64-44(2)37-55(38-45(64)3)70(13,14)15)65-58(31-32-62-66(65)75-34-16-33-74-62)71(63)57-30-23-49(46-17-24-52(25-18-46)67(4,5)6)42-59(57)72(60)56-40-50(47-19-26-53(27-20-47)68(7,8)9)39-51(41-56)48-21-28-54(29-22-48)69(10,11)12/h17-32,35-42H,16,33-34H2,1-15H3
• InChIKey: AOEFLOFSDBQFGL-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.19
LogP ≤ 5	17.05
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-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene (CID 171049726) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene.

What is the SMILES notation for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The canonical SMILES for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCCCO4)B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The InChIKey is AOEFLOFSDBQFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H75BN2O2/c1-43-35-60-63-61(36-43)73(64-44(2)37-55(38-45(64)3)70(13,14)15)65-58(31-32-62-66(65)75-34-16-33-74-62)71(63)57-30-23-49(46-17-24-52(25-18-46)67(4,5)6)42-59(57)72(60)56-40-50(47-19-26-53(27-20-47)68(7,8)9)39-51(41-56)48-21-28-54(29-22-48)69(10,11)12/h17-32,35-42H,16,33-34H2,1-15H3.

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene has a molecular weight of 987.19 g/mol, XLogP of 17.05, 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-(4-tert-butyl-2,6-dimethylphenyl)-22-(4-tert-butylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene is sourced from PubChem (CID 171049726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).