18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene

C48H49B2N — CID 164836274

About 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene

18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene (PubChem CID 164836274) has the molecular formula C48H49B2N and a molecular weight of 661.55 g/mol. Its IUPAC name is 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene
• PubChem CID: 164836274
• Molecular Formula: C48H49B2N
• Molecular Weight: 661.55 g/mol
• Exact Mass: 661.41
• IUPAC Name: 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene
• SMILES: Cc1ccc2c3c1C(C)(C)c1cccc4c1B3c1c3c5c(c(C(C)(C)C)c1C4(C)C)C(C)(C)c1cccc4c1B5c1c(ccc(C)c1C4(C)C)N23
• InChI: InChI=1S/C48H49B2N/c1-24-20-22-30-39-32(24)45(6,7)26-16-14-18-28-37(26)49(39)41-35(47(28,10)11)34(44(3,4)5)36-42-43(41)51(30)31-23-21-25(2)33-40(31)50(42)38-27(46(33,8)9)17-15-19-29(38)48(36,12)13/h14-23H,1-13H3
• InChIKey: IVGVHGFKSRTQDH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.55
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene?

The IUPAC name of 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene (CID 164836274) is 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene.

What is the SMILES notation for 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene?

The canonical SMILES for 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene is Cc1ccc2c3c1C(C)(C)c1cccc4c1B3c1c3c5c(c(C(C)(C)C)c1C4(C)C)C(C)(C)c1cccc4c1B5c1c(ccc(C)c1C4(C)C)N23.

What is the InChIKey of 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene?

The InChIKey is IVGVHGFKSRTQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49B2N/c1-24-20-22-30-39-32(24)45(6,7)26-16-14-18-28-37(26)49(39)41-35(47(28,10)11)34(44(3,4)5)36-42-43(41)51(30)31-23-21-25(2)33-40(31)50(42)38-27(46(33,8)9)17-15-19-29(38)48(36,12)13/h14-23H,1-13H3.

What are the key properties of 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene?

18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene has a molecular weight of 661.55 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8,10,10,16,16,20,20,30,36,36-decamethyl-34-aza-3,27-diboraundecacyclo[17.15.1.13,11.125,29.02,17.04,9.05,34.021,26.027,35.028,33.015,37]heptatriaconta-1(35),2(17),4,6,8,11(37),12,14,18,21,23,25,28(33),29,31-pentadecaene is sourced from PubChem (CID 164836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).