18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene

C58H58BN3 — CID 169045466

About 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene

18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene (PubChem CID 169045466) has the molecular formula C58H58BN3 and a molecular weight of 807.93 g/mol. Its IUPAC name is 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene
• PubChem CID: 169045466
• Molecular Formula: C58H58BN3
• Molecular Weight: 807.93 g/mol
• Exact Mass: 807.47
• IUPAC Name: 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene
• SMILES: CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c3c2c2c3ccccc3n3c5ccccc5c4c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C58H58BN3/c1-55(2,3)35-29-36(56(4,5)6)32-39(31-35)60-47-27-19-15-23-43(47)59-44-24-16-20-28-48(44)61(40-33-37(57(7,8)9)30-38(34-40)58(10,11)12)54-50-42-22-14-18-26-46(42)62-45-25-17-13-21-41(45)49(52(50)62)53(60)51(54)59/h13-34H,1-12H3
• InChIKey: VRSOPFYCBLCVMJ-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 10.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.93
LogP ≤ 5	14.11
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 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene?

The IUPAC name of 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene (CID 169045466) is 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene.

What is the SMILES notation for 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene?

The canonical SMILES for 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene is CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c3c2c2c3ccccc3n3c5ccccc5c4c23)cc(C(C)(C)C)c1.

What is the InChIKey of 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene?

The InChIKey is VRSOPFYCBLCVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58BN3/c1-55(2,3)35-29-36(56(4,5)6)32-39(31-35)60-47-27-19-15-23-43(47)59-44-24-16-20-28-48(44)61(40-33-37(57(7,8)9)30-38(34-40)58(10,11)12)54-50-42-22-14-18-26-46(42)62-45-25-17-13-21-41(45)49(52(50)62)53(60)51(54)59/h13-34H,1-12H3.

What are the key properties of 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene?

18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene has a molecular weight of 807.93 g/mol, XLogP of 14.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-bis(3,5-ditert-butylphenyl)-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19,21,23,26,28,30-pentadecaene is sourced from PubChem (CID 169045466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).