4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene

C45H48BN3 — CID 166006492

About 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene

4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene (PubChem CID 166006492) has the molecular formula C45H48BN3 and a molecular weight of 641.71 g/mol. Its IUPAC name is 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene.

Molecular Properties

• Compound Name: 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
• PubChem CID: 166006492
• Molecular Formula: C45H48BN3
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.39
• IUPAC Name: 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene
• SMILES: Cc1cccc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C45H48BN3/c1-27-14-12-15-28(2)39(27)42-47-35-26-31(45(9,10)11)25-34-41(35)49(42)38-17-13-16-37-40(38)46(34)33-24-30(44(6,7)8)20-23-36(33)48(37)32-21-18-29(19-22-32)43(3,4)5/h12-26H,1-11H3
• InChIKey: IPVJGQNAWHOJJC-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	9.81
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 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

The IUPAC name of 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene (CID 166006492) is 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene.

What is the SMILES notation for 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

The canonical SMILES for 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene is Cc1cccc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

The InChIKey is IPVJGQNAWHOJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48BN3/c1-27-14-12-15-28(2)39(27)42-47-35-26-31(45(9,10)11)25-34-41(35)49(42)38-17-13-16-37-40(38)46(34)33-24-30(44(6,7)8)20-23-36(33)48(37)32-21-18-29(19-22-32)43(3,4)5/h12-26H,1-11H3.

What are the key properties of 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene?

4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene has a molecular weight of 641.71 g/mol, XLogP of 9.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,19-ditert-butyl-8-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaene is sourced from PubChem (CID 166006492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).