2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene

C67H67BN2 — CID 174123676

About 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene

2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene (PubChem CID 174123676) has the molecular formula C67H67BN2 and a molecular weight of 911.10 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
• PubChem CID: 174123676
• Molecular Formula: C67H67BN2
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.54
• IUPAC Name: 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(-c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccc5c(c43)C(C)(C)c3ccccc3-5)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C67H67BN2/c1-63(2,3)45-27-30-47(31-28-45)70-58-41-55-54(65(7,8)35-36-66(55,9)10)40-51(58)52-37-44(42-21-15-13-16-22-42)38-59-61(52)68(70)62-57(34-32-49-48-25-19-20-26-53(48)67(11,12)60(49)62)69(59)56-33-29-46(64(4,5)6)39-50(56)43-23-17-14-18-24-43/h13-34,37-41H,35-36H2,1-12H3
• InChIKey: YXRGHOCWBBTQFH-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	16.98
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 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The IUPAC name of 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene (CID 174123676) is 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene.

What is the SMILES notation for 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The canonical SMILES for 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene is CC(C)(C)c1ccc(N2B3c4c(cc(-c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccc5c(c43)C(C)(C)c3ccccc3-5)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

The InChIKey is YXRGHOCWBBTQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H67BN2/c1-63(2,3)45-27-30-47(31-28-45)70-58-41-55-54(65(7,8)35-36-66(55,9)10)40-51(58)52-37-44(42-21-15-13-16-22-42)38-59-61(52)68(70)62-57(34-32-49-48-25-19-20-26-53(48)67(11,12)60(49)62)69(59)56-33-29-46(64(4,5)6)39-50(56)43-23-17-14-18-24-43/h13-34,37-41H,35-36H2,1-12H3.

What are the key properties of 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene?

2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene has a molecular weight of 911.10 g/mol, XLogP of 16.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,29,29-hexamethyl-15-phenyl-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene is sourced from PubChem (CID 174123676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).