11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C73H70BN5 — CID 164941442

About 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 164941442) has the molecular formula C73H70BN5 and a molecular weight of 1028.21 g/mol. Its IUPAC name is 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164941442
• Molecular Formula: C73H70BN5
• Molecular Weight: 1028.21 g/mol
• Exact Mass: 1027.57
• IUPAC Name: 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3ccccc3B5c3ccccc3N4c3ccc(-c4ccccc4)cc3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C73H70BN5/c1-70(2,3)54-39-51(40-55(45-54)71(4,5)6)67-75-68(52-41-56(72(7,8)9)46-57(42-52)73(10,11)12)77-69(76-67)53-43-64-66-65(44-53)79(59-37-33-50(34-38-59)48-25-17-14-18-26-48)63-30-22-20-28-61(63)74(66)60-27-19-21-29-62(60)78(64)58-35-31-49(32-36-58)47-23-15-13-16-24-47/h13-46H,1-12H3
• InChIKey: UFQYCOIUFHEUEA-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.21
LogP ≤ 5	17.48
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 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 164941442) is 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3ccc(-c6ccccc6)cc3)c3ccccc3B5c3ccccc3N4c3ccc(-c4ccccc4)cc3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is UFQYCOIUFHEUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H70BN5/c1-70(2,3)54-39-51(40-55(45-54)71(4,5)6)67-75-68(52-41-56(72(7,8)9)46-57(42-52)73(10,11)12)77-69(76-67)53-43-64-66-65(44-53)79(59-37-33-50(34-38-59)48-25-17-14-18-26-48)63-30-22-20-28-61(63)74(66)60-27-19-21-29-62(60)78(64)58-35-31-49(32-36-58)47-23-15-13-16-24-47/h13-46H,1-12H3.

What are the key properties of 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1028.21 g/mol, XLogP of 17.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164941442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).