4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene

C60H68BN3 — CID 175635812

About 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene

4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene (PubChem CID 175635812) has the molecular formula C60H68BN3 and a molecular weight of 842.04 g/mol. Its IUPAC name is 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene.

Molecular Properties

• Compound Name: 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene
• PubChem CID: 175635812
• Molecular Formula: C60H68BN3
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.55
• IUPAC Name: 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(C(C)(C)C)cc5-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c52)C2(C)CCCCC2(C)N4c2ccccc2)cc1
• InChI: InChI=1S/C60H68BN3/c1-55(2,3)37-22-25-41(26-23-37)62-50-36-49-45(59(13)28-18-19-29-60(59,14)64(49)42-20-16-15-17-21-42)35-46(50)61-47-32-39(57(7,8)9)31-44-43-30-38(56(4,5)6)24-27-48(43)63(54(44)47)52-34-40(58(10,11)12)33-51(62)53(52)61/h15-17,20-27,30-36H,18-19,28-29H2,1-14H3
• InChIKey: QMNLXKKLNBJZPJ-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene?

The IUPAC name of 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene (CID 175635812) is 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene.

What is the SMILES notation for 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene?

The canonical SMILES for 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(C(C)(C)C)cc5-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c52)C2(C)CCCCC2(C)N4c2ccccc2)cc1.

What is the InChIKey of 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene?

The InChIKey is QMNLXKKLNBJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68BN3/c1-55(2,3)37-22-25-41(26-23-37)62-50-36-49-45(59(13)28-18-19-29-60(59,14)64(49)42-20-16-15-17-21-42)35-46(50)61-47-32-39(57(7,8)9)31-44-43-30-38(56(4,5)6)24-27-48(43)63(54(44)47)52-34-40(58(10,11)12)33-51(62)53(52)61/h15-17,20-27,30-36H,18-19,28-29H2,1-14H3.

What are the key properties of 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene?

4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene has a molecular weight of 842.04 g/mol, XLogP of 14.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16-tritert-butyl-19-(4-tert-butylphenyl)-24,29-dimethyl-23-phenyl-13,19,23-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14(33),15,17,20,22(30),31-dodecaene is sourced from PubChem (CID 175635812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).