20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene

C62H53BN2 — CID 148650191

About 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene

20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene (PubChem CID 148650191) has the molecular formula C62H53BN2 and a molecular weight of 836.93 g/mol. Its IUPAC name is 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene.

Molecular Properties

• Compound Name: 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene
• PubChem CID: 148650191
• Molecular Formula: C62H53BN2
• Molecular Weight: 836.93 g/mol
• Exact Mass: 836.43
• IUPAC Name: 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene
• SMILES: CC(C)(C)c1ccc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2cc(C(C)(C)C)cc3c2B4c2cc4c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c4c4cccc-3c24)cc1
• InChI: InChI=1S/C62H53BN2/c1-60(2,3)36-24-28-39(29-25-36)64-53-22-12-10-16-41(53)49-34-51-55-43(18-14-20-45(55)58(49)64)47-32-38(62(7,8)9)33-48-44-19-15-21-46-56(44)52(63(51)57(47)48)35-50-42-17-11-13-23-54(42)65(59(46)50)40-30-26-37(27-31-40)61(4,5)6/h10-35H,1-9H3
• InChIKey: NLTQAGFDPQEENC-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.93
LogP ≤ 5	14.56
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 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene?

The IUPAC name of 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene (CID 148650191) is 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene.

What is the SMILES notation for 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene?

The canonical SMILES for 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene is CC(C)(C)c1ccc(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2cc(C(C)(C)C)cc3c2B4c2cc4c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c4c4cccc-3c24)cc1.

What is the InChIKey of 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene?

The InChIKey is NLTQAGFDPQEENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53BN2/c1-60(2,3)36-24-28-39(29-25-36)64-53-22-12-10-16-41(53)49-34-51-55-43(18-14-20-45(55)58(49)64)47-32-38(62(7,8)9)33-48-44-19-15-21-46-56(44)52(63(51)57(47)48)35-50-42-17-11-13-23-54(42)65(59(46)50)40-30-26-37(27-31-40)61(4,5)6/h10-35H,1-9H3.

What are the key properties of 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene?

20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene has a molecular weight of 836.93 g/mol, XLogP of 14.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-11,29-bis(4-tert-butylphenyl)-11,29-diaza-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18,20,22(39),23,25,27(40),28(36),30,32,34,37-nonadecaene is sourced from PubChem (CID 148650191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).