12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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

C69H66BN5 — CID 155588418

About 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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 155588418) has the molecular formula C69H66BN5 and a molecular weight of 976.13 g/mol. Its IUPAC name is 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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: 155588418
• Molecular Formula: C69H66BN5
• Molecular Weight: 976.13 g/mol
• Exact Mass: 975.54
• IUPAC Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C69H66BN5/c1-66(2,3)50-37-51(67(4,5)6)40-54(39-50)74-58-33-47-29-21-19-27-45(47)31-56(58)70-57-32-46-28-20-22-30-48(46)34-59(57)75(55-41-52(68(7,8)9)38-53(42-55)69(10,11)12)61-36-49(35-60(74)62(61)70)65-72-63(43-23-15-13-16-24-43)71-64(73-65)44-25-17-14-18-26-44/h13-42H,1-12H3
• InChIKey: DPSITLAAAMICLM-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.13
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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 155588418) is 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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 DPSITLAAAMICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66BN5/c1-66(2,3)50-37-51(67(4,5)6)40-54(39-50)74-58-33-47-29-21-19-27-45(47)31-56(58)70-57-32-46-28-20-22-30-48(46)34-59(57)75(55-41-52(68(7,8)9)38-53(42-55)69(10,11)12)61-36-49(35-60(74)62(61)70)65-72-63(43-23-15-13-16-24-43)71-64(73-65)44-25-17-14-18-26-44/h13-42H,1-12H3.

What are the key properties of 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-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 976.13 g/mol, XLogP of 16.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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 155588418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).