2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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

C61H67B — CID 169288383

About 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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 169288383) has the molecular formula C61H67B and a molecular weight of 811.02 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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: 169288383
• Molecular Formula: C61H67B
• Molecular Weight: 811.02 g/mol
• Exact Mass: 810.53
• IUPAC Name: 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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: Cc1cc(C)c(B2c3ccccc3-c3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4ccc5ccc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c6cc2c3c4c56)c(C)c1
• InChI: InChI=1S/C61H67B/c1-32(2)42-26-47(34(5)6)57(48(27-42)35(7)8)45-22-20-41-21-23-46-52(58-49(36(9)10)28-43(33(3)4)29-50(58)37(11)12)30-51-44-18-16-17-19-54(44)62(61-39(14)24-38(13)25-40(61)15)55-31-53(45)56(41)60(46)59(51)55/h16-37H,1-15H3
• InChIKey: XJZJECLNONHGQW-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.02
LogP ≤ 5	16.08
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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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 169288383) is 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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 Cc1cc(C)c(B2c3ccccc3-c3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4ccc5ccc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)c6cc2c3c4c56)c(C)c1.

What is the InChIKey of 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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 XJZJECLNONHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67B/c1-32(2)42-26-47(34(5)6)57(48(27-42)35(7)8)45-22-20-41-21-23-46-52(58-49(36(9)10)28-43(33(3)4)29-50(58)37(11)12)30-51-44-18-16-17-19-54(44)62(61-39(14)24-38(13)25-40(61)15)55-31-53(45)56(41)60(46)59(51)55/h16-37H,1-15H3.

What are the key properties of 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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 811.02 g/mol, XLogP of 16.08, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-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 169288383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).