2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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

C64H61BN2O — CID 174123609

About 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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-tetramethyl-15-phenyl-29-oxa-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 174123609) has the molecular formula C64H61BN2O and a molecular weight of 885.02 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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-tetramethyl-15-phenyl-29-oxa-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: 174123609
• Molecular Formula: C64H61BN2O
• Molecular Weight: 885.02 g/mol
• Exact Mass: 884.49
• IUPAC Name: 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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(oc6ccccc65)c43)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C64H61BN2O/c1-61(2,3)43-25-28-45(29-26-43)67-55-39-52-51(63(7,8)33-34-64(52,9)10)38-49(55)50-35-42(40-19-13-11-14-20-40)36-56-58(50)65(67)59-54(32-30-47-46-23-17-18-24-57(46)68-60(47)59)66(56)53-31-27-44(62(4,5)6)37-48(53)41-21-15-12-16-22-41/h11-32,35-39H,33-34H2,1-10H3
• InChIKey: NNZIXEUPGPTBAW-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.02
LogP ≤ 5	16.57
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 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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-tetramethyl-15-phenyl-29-oxa-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 174123609) is 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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-tetramethyl-15-phenyl-29-oxa-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-tetramethyl-15-phenyl-29-oxa-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(oc6ccccc65)c43)-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-tetramethyl-15-phenyl-29-oxa-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 NNZIXEUPGPTBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61BN2O/c1-61(2,3)43-25-28-45(29-26-43)67-55-39-52-51(63(7,8)33-34-64(52,9)10)38-49(55)50-35-42(40-19-13-11-14-20-40)36-56-58(50)65(67)59-54(32-30-47-46-23-17-18-24-57(46)68-60(47)59)66(56)53-31-27-44(62(4,5)6)37-48(53)41-21-15-12-16-22-41/h11-32,35-39H,33-34H2,1-10H3.

What are the key properties of 2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-phenyl-29-oxa-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-tetramethyl-15-phenyl-29-oxa-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 885.02 g/mol, XLogP of 16.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-tetramethyl-15-phenyl-29-oxa-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 174123609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).