7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene

C62H50BN3 — CID 167382161

About 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene

7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene (PubChem CID 167382161) has the molecular formula C62H50BN3 and a molecular weight of 847.92 g/mol. Its IUPAC name is 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene
• PubChem CID: 167382161
• Molecular Formula: C62H50BN3
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.41
• IUPAC Name: 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cccc2c1B5c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C62H50BN3/c1-61(2,3)41-32-33-52-46(34-41)48-35-42(62(4,5)6)36-49-47-37-51-57(38-56(47)65(52)60(48)49)66(59-44(39-20-10-7-11-21-39)26-18-27-45(59)40-22-12-8-13-23-40)55-31-19-30-54-58(55)63(51)50-28-16-17-29-53(50)64(54)43-24-14-9-15-25-43/h7-38H,1-6H3
• InChIKey: PQQDHGSYNFBRMI-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 10.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	14.85
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 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene?

The IUPAC name of 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene (CID 167382161) is 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene.

What is the SMILES notation for 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene?

The canonical SMILES for 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c13)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cccc2c1B5c1ccccc1N2c1ccccc1.

What is the InChIKey of 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene?

The InChIKey is PQQDHGSYNFBRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50BN3/c1-61(2,3)41-32-33-52-46(34-41)48-35-42(62(4,5)6)36-49-47-37-51-57(38-56(47)65(52)60(48)49)66(59-44(39-20-10-7-11-21-39)26-18-27-45(59)40-22-12-8-13-23-40)55-31-19-30-54-58(55)63(51)50-28-16-17-29-53(50)64(54)43-24-14-9-15-25-43/h7-38H,1-6H3.

What are the key properties of 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene?

7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene has a molecular weight of 847.92 g/mol, XLogP of 14.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12-ditert-butyl-20-(2,6-diphenylphenyl)-26-phenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5(34),6,8,10(15),11,13,18,21,23,25(33),27,29,31-pentadecaene is sourced from PubChem (CID 167382161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).