4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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

C49H56BN3 — CID 166006459

About 4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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 166006459) has the molecular formula C49H56BN3 and a molecular weight of 697.82 g/mol. Its IUPAC name is 4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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: 166006459
• Molecular Formula: C49H56BN3
• Molecular Weight: 697.82 g/mol
• Exact Mass: 697.46
• IUPAC Name: 4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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: Cc1cc(C(C)(C)C)cc(C)c1-c1nc2cc(C(C)(C)C)cc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C49H56BN3/c1-29-24-33(48(9,10)11)25-30(2)42(29)45-51-38-28-34(49(12,13)14)27-37-44(38)53(45)41-17-15-16-40-43(41)50(37)36-26-32(47(6,7)8)20-23-39(36)52(40)35-21-18-31(19-22-35)46(3,4)5/h15-28H,1-14H3
• InChIKey: OVZPRMMVLCAOMT-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.82
LogP ≤ 5	11.11
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 4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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 166006459) is 4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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 Cc1cc(C(C)(C)C)cc(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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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 OVZPRMMVLCAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56BN3/c1-29-24-33(48(9,10)11)25-30(2)42(29)45-51-38-28-34(49(12,13)14)27-37-44(38)53(45)41-17-15-16-40-43(41)50(37)36-26-32(47(6,7)8)20-23-39(36)52(40)35-21-18-31(19-22-35)46(3,4)5/h15-28H,1-14H3.

What are the key properties of 4,19-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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 697.82 g/mol, XLogP of 11.11, 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-15-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-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 166006459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).