2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene

C42H29B — CID 169288346

About 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene

2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene (PubChem CID 169288346) has the molecular formula C42H29B and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
• PubChem CID: 169288346
• Molecular Formula: C42H29B
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
• SMILES: Cc1cccc(C)c1B1c2ccccc2-c2cc(-c3ccccc3)c3ccc4ccc(-c5ccccc5)c5cc1c2c3c45
• InChI: InChI=1S/C42H29B/c1-26-12-11-13-27(2)42(26)43-37-19-10-9-18-32(37)35-24-34(29-16-7-4-8-17-29)33-23-21-30-20-22-31(28-14-5-3-6-15-28)36-25-38(43)40(35)41(33)39(30)36/h3-25H,1-2H3
• InChIKey: IBKNOQIHCAFJSE-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?

The IUPAC name of 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene (CID 169288346) is 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene.

What is the SMILES notation for 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?

The canonical SMILES for 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene is Cc1cccc(C)c1B1c2ccccc2-c2cc(-c3ccccc3)c3ccc4ccc(-c5ccccc5)c5cc1c2c3c45.

What is the InChIKey of 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?

The InChIKey is IBKNOQIHCAFJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29B/c1-26-12-11-13-27(2)42(26)43-37-19-10-9-18-32(37)35-24-34(29-16-7-4-8-17-29)33-23-21-30-20-22-31(28-14-5-3-6-15-28)36-25-38(43)40(35)41(33)39(30)36/h3-25H,1-2H3.

What are the key properties of 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?

2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene has a molecular weight of 544.51 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene is sourced from PubChem (CID 169288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).