15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene

C55H51BN2 — CID 174017021

About 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene

15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene (PubChem CID 174017021) has the molecular formula C55H51BN2 and a molecular weight of 750.84 g/mol. Its IUPAC name is 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene.

Molecular Properties

• Compound Name: 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
• PubChem CID: 174017021
• Molecular Formula: C55H51BN2
• Molecular Weight: 750.84 g/mol
• Exact Mass: 750.41
• IUPAC Name: 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C55H51BN2/c1-34-16-14-17-35(2)50(34)38-30-41-40-32-44-45(54(5,6)29-28-53(44,3)4)33-48(40)58(39-26-24-37(25-27-39)36-18-10-9-11-19-36)56-46-22-15-21-43-52(46)57(49(31-38)51(41)56)47-23-13-12-20-42(47)55(43,7)8/h9-27,30-33H,28-29H2,1-8H3
• InChIKey: NSDHMHQJKRMJEZ-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.84
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

The IUPAC name of 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene (CID 174017021) is 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene.

What is the SMILES notation for 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

The canonical SMILES for 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene is Cc1cccc(C)c1-c1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

The InChIKey is NSDHMHQJKRMJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2/c1-34-16-14-17-35(2)50(34)38-30-41-40-32-44-45(54(5,6)29-28-53(44,3)4)33-48(40)58(39-26-24-37(25-27-39)36-18-10-9-11-19-36)56-46-22-15-21-43-52(46)57(49(31-38)51(41)56)47-23-13-12-20-42(47)55(43,7)8/h9-27,30-33H,28-29H2,1-8H3.

What are the key properties of 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene?

15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene has a molecular weight of 750.84 g/mol, XLogP of 13.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-dimethylphenyl)-6,6,9,9,25,25-hexamethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5(10),11,13(31),14,16,19,21,23,26,28,30(32)-dodecaene is sourced from PubChem (CID 174017021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).