4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene

C51H57BN2 — CID 164842449

About 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene

4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene (PubChem CID 164842449) has the molecular formula C51H57BN2 and a molecular weight of 708.84 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
• PubChem CID: 164842449
• Molecular Formula: C51H57BN2
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.46
• IUPAC Name: 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(ccc3c1C(C)(C)c1ccccc1-3)N2c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C51H57BN2/c1-30-25-41-44-42(26-30)54-46-37(50(11)23-15-16-24-51(50,54)12)28-33(48(6,7)8)29-38(46)52(44)45-40(53(41)39-21-19-32(27-31(39)2)47(3,4)5)22-20-35-34-17-13-14-18-36(34)49(9,10)43(35)45/h13-14,17-22,25-29H,15-16,23-24H2,1-12H3
• InChIKey: LJSPGQYSUUWCBH-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	11.56
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 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene?

The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene (CID 164842449) is 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene.

What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene?

The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(ccc3c1C(C)(C)c1ccccc1-3)N2c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene?

The InChIKey is LJSPGQYSUUWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57BN2/c1-30-25-41-44-42(26-30)54-46-37(50(11)23-15-16-24-51(50,54)12)28-33(48(6,7)8)29-38(46)52(44)45-40(53(41)39-21-19-32(27-31(39)2)47(3,4)5)22-20-35-34-17-13-14-18-36(34)49(9,10)43(35)45/h13-14,17-22,25-29H,15-16,23-24H2,1-12H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene?

4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene has a molecular weight of 708.84 g/mol, XLogP of 11.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene is sourced from PubChem (CID 164842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).