19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(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(26),15,17,20(25),21,23-nonaene

C68H71BN2O2 — CID 171049640

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(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(26),15,17,20(25),21,23-nonaene

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(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(26),15,17,20(25),21,23-nonaene (PubChem CID 171049640) 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-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(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-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(26),15,17,20(25),21,23-nonaene
• PubChem CID: 171049640
• 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-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(26),15,17,20(25),21,23-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)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/C68H71BN2O2/c1-43-37-59-62-60(38-43)71(54-30-28-53(29-31-54)68(11,12)13)63-57(33-34-61-64(63)73-36-14-35-72-61)69(62)56-32-21-47(44-15-22-50(23-16-44)65(2,3)4)42-58(56)70(59)55-40-48(45-17-24-51(25-18-45)66(5,6)7)39-49(41-55)46-19-26-52(27-20-46)67(8,9)10/h15-34,37-42H,14,35-36H2,1-13H3
• InChIKey: QZUSBUMOMBVECE-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-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(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-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(26),15,17,20(25),21,23-nonaene (CID 171049640) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(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(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-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(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-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(26),15,17,20(25),21,23-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)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]-13,22-bis(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(26),15,17,20(25),21,23-nonaene?

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

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(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(26),15,17,20(25),21,23-nonaene?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13,22-bis(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(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-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(26),15,17,20(25),21,23-nonaene is sourced from PubChem (CID 171049640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).