4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene

C56H59BN2 — CID 164842092

About 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene

4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene (PubChem CID 164842092) has the molecular formula C56H59BN2 and a molecular weight of 770.91 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene
• PubChem CID: 164842092
• Molecular Formula: C56H59BN2
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.48
• IUPAC Name: 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C3(C)C
• InChI: InChI=1S/C56H59BN2/c1-34-27-48-50-49(28-34)59-51-43(55(10)25-17-18-26-56(55,59)11)30-37(53(5,6)7)31-45(51)57(50)44-33-42-40(38-21-15-16-22-41(38)54(42,8)9)32-47(44)58(48)46-24-23-36(52(2,3)4)29-39(46)35-19-13-12-14-20-35/h12-16,19-24,27-33H,17-18,25-26H2,1-11H3
• InChIKey: ZVTUBUMJUNNOOG-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	12.92
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-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene?

The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene (CID 164842092) is 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene.

What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene?

The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C3(C)C.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene?

The InChIKey is ZVTUBUMJUNNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BN2/c1-34-27-48-50-49(28-34)59-51-43(55(10)25-17-18-26-56(55,59)11)30-37(53(5,6)7)31-45(51)57(50)44-33-42-40(38-21-15-16-22-41(38)54(42,8)9)32-47(44)58(48)46-24-23-36(52(2,3)4)29-39(46)35-19-13-12-14-20-35/h12-16,19-24,27-33H,17-18,25-26H2,1-11H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene?

4-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene has a molecular weight of 770.91 g/mol, XLogP of 12.92, 2 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-phenylphenyl)-7,12,16,29,29-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaene is sourced from PubChem (CID 164842092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).