5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene

C61H49BN2 — CID 162480648

About 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene

5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene (PubChem CID 162480648) has the molecular formula C61H49BN2 and a molecular weight of 820.89 g/mol. Its IUPAC name is 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene.

Molecular Properties

• Compound Name: 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene
• PubChem CID: 162480648
• Molecular Formula: C61H49BN2
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.40
• IUPAC Name: 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccc4c(c2)C(C)(C)c2ccccc2-4)cc2c1B3c1c3ccccc3cc3c4cc5ccccc5cc4n-2c13
• InChI: InChI=1S/C61H49BN2/c1-59(2,3)39-22-24-51-45(31-39)47-32-40(60(4,5)6)33-50-57(47)63(51)53-29-38(36-21-23-43-42-19-13-14-20-48(42)61(7,8)49(43)27-36)30-54-56(53)62(50)55-41-18-12-11-17-37(41)26-46-44-25-34-15-9-10-16-35(34)28-52(44)64(54)58(46)55/h9-33H,1-8H3
• InChIKey: XYGRQSYJZWKVFH-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	13.90
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 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene?

The IUPAC name of 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene (CID 162480648) is 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene.

What is the SMILES notation for 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene?

The canonical SMILES for 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccc4c(c2)C(C)(C)c2ccccc2-4)cc2c1B3c1c3ccccc3cc3c4cc5ccccc5cc4n-2c13.

What is the InChIKey of 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene?

The InChIKey is XYGRQSYJZWKVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49BN2/c1-59(2,3)39-22-24-51-45(31-39)47-32-40(60(4,5)6)33-50-57(47)63(51)53-29-38(36-21-23-43-42-19-13-14-20-48(42)61(7,8)49(43)27-36)30-54-56(53)62(50)55-41-18-12-11-17-37(41)26-46-44-25-34-15-9-10-16-35(34)28-52(44)64(54)58(46)55/h9-33H,1-8H3.

What are the key properties of 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene?

5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene has a molecular weight of 820.89 g/mol, XLogP of 13.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-ditert-butyl-17-(9,9-dimethylfluoren-2-yl)-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,30.023,28.031,39.033,38.014,41.019,40]hentetraconta-1(39),3,5,7(41),8(13),9,11,15(40),16,18,21,23,25,27,29,31,33,35,37-nonadecaene is sourced from PubChem (CID 162480648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).