4-tert-butyl-19-(4-tert-butylphenyl)-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

C50H55BN2 — CID 164842160

About 4-tert-butyl-19-(4-tert-butylphenyl)-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-butylphenyl)-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 164842160) has the molecular formula C50H55BN2 and a molecular weight of 694.82 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butylphenyl)-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-butylphenyl)-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: 164842160
• Molecular Formula: C50H55BN2
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.45
• IUPAC Name: 4-tert-butyl-19-(4-tert-butylphenyl)-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)cc1
• InChI: InChI=1S/C50H55BN2/c1-30-26-40-43-41(27-30)53-45-37(49(10)24-14-15-25-50(49,53)11)28-32(47(5,6)7)29-38(45)51(43)44-39(52(40)33-20-18-31(19-21-33)46(2,3)4)23-22-35-34-16-12-13-17-36(34)48(8,9)42(35)44/h12-13,16-23,26-29H,14-15,24-25H2,1-11H3
• InChIKey: HYKOIOZTZQEKMD-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	11.25
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-butylphenyl)-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-butylphenyl)-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 164842160) is 4-tert-butyl-19-(4-tert-butylphenyl)-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-butylphenyl)-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-butylphenyl)-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)cc1.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butylphenyl)-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 HYKOIOZTZQEKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55BN2/c1-30-26-40-43-41(27-30)53-45-37(49(10)24-14-15-25-50(49,53)11)28-32(47(5,6)7)29-38(45)51(43)44-39(52(40)33-20-18-31(19-21-33)46(2,3)4)23-22-35-34-16-12-13-17-36(34)48(8,9)42(35)44/h12-13,16-23,26-29H,14-15,24-25H2,1-11H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butylphenyl)-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-butylphenyl)-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 694.82 g/mol, XLogP of 11.25, 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-butylphenyl)-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 164842160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).