12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

C70H67BN4 — CID 155588450

About 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (PubChem CID 155588450) has the molecular formula C70H67BN4 and a molecular weight of 975.15 g/mol. Its IUPAC name is 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• PubChem CID: 155588450
• Molecular Formula: C70H67BN4
• Molecular Weight: 975.15 g/mol
• Exact Mass: 974.55
• IUPAC Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H67BN4/c1-67(2,3)51-37-52(68(4,5)6)40-55(39-51)74-61-33-48-29-21-19-27-46(48)31-57(61)71-58-32-47-28-20-22-30-49(47)34-62(58)75(56-41-53(69(7,8)9)38-54(42-56)70(10,11)12)64-36-50(35-63(74)65(64)71)60-43-59(44-23-15-13-16-24-44)72-66(73-60)45-25-17-14-18-26-45/h13-43H,1-12H3
• InChIKey: JNLLDNOLINXSHU-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.15
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The IUPAC name of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (CID 155588450) is 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

What is the SMILES notation for 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The canonical SMILES for 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is CC(C)(C)c1cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The InChIKey is JNLLDNOLINXSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67BN4/c1-67(2,3)51-37-52(68(4,5)6)40-55(39-51)74-61-33-48-29-21-19-27-46(48)31-57(61)71-58-32-47-28-20-22-30-49(47)34-62(58)75(56-41-53(69(7,8)9)38-54(42-56)70(10,11)12)64-36-50(35-63(74)65(64)71)60-43-59(44-23-15-13-16-24-44)72-66(73-60)45-25-17-14-18-26-45/h13-43H,1-12H3.

What are the key properties of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene has a molecular weight of 975.15 g/mol, XLogP of 17.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is sourced from PubChem (CID 155588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).