20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene

C48H39B — CID 153205201

About 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene

20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene (PubChem CID 153205201) has the molecular formula C48H39B and a molecular weight of 626.65 g/mol. Its IUPAC name is 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene.

Molecular Properties

• Compound Name: 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene
• PubChem CID: 153205201
• Molecular Formula: C48H39B
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.31
• IUPAC Name: 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)-c1cc4c(c5cccc(c15)B3c1cccc3c5c(cc-2c13)-c1ccccc1C5(C)C)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C48H39B/c1-46(2,3)26-22-35-31-24-33-27-14-8-10-18-37(27)47(4,5)43(33)29-16-12-20-39(41(29)31)49-40-21-13-17-30-42(40)32(36(23-26)45(35)49)25-34-28-15-9-11-19-38(28)48(6,7)44(30)34/h8-25H,1-7H3
• InChIKey: WKRJZEXVSDCRPQ-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 0.00 Ų
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene?

The IUPAC name of 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene (CID 153205201) is 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene.

What is the SMILES notation for 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene?

The canonical SMILES for 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene is CC(C)(C)c1cc2c3c(c1)-c1cc4c(c5cccc(c15)B3c1cccc3c5c(cc-2c13)-c1ccccc1C5(C)C)C(C)(C)c1ccccc1-4.

What is the InChIKey of 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene?

The InChIKey is WKRJZEXVSDCRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39B/c1-46(2,3)26-22-35-31-24-33-27-14-8-10-18-37(27)47(4,5)43(33)29-16-12-20-39(41(29)31)49-40-21-13-17-30-42(40)32(36(23-26)45(35)49)25-34-28-15-9-11-19-38(28)48(6,7)44(30)34/h8-25H,1-7H3.

What are the key properties of 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene?

20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene has a molecular weight of 626.65 g/mol, XLogP of 10.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-8,8,32,32-tetramethyl-1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18,20,22(39),23,25(33),26,28,30,34,36,38(40)-nonadecaene is sourced from PubChem (CID 153205201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).