12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C71H68BN3 — CID 169072579

About 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 169072579) has the molecular formula C71H68BN3 and a molecular weight of 974.16 g/mol. Its IUPAC name is 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 169072579
• Molecular Formula: C71H68BN3
• Molecular Weight: 974.16 g/mol
• Exact Mass: 973.55
• IUPAC Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc4c3B(c3ccc5ccccc5c32)c2ccc3ccccc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C71H68BN3/c1-68(2,3)51-39-52(69(4,5)6)42-55(41-51)74-63-37-50(49-35-61(47-25-15-13-16-26-47)73-62(36-49)48-27-17-14-18-28-48)38-64-65(63)72(59-33-31-45-23-19-21-29-57(45)66(59)74)60-34-32-46-24-20-22-30-58(46)67(60)75(64)56-43-53(70(7,8)9)40-54(44-56)71(10,11)12/h13-44H,1-12H3
• InChIKey: JQLNMOFNZRSNOY-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.16
LogP ≤ 5	17.66
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 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 169072579) is 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is CC(C)(C)c1cc(N2c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc4c3B(c3ccc5ccccc5c32)c2ccc3ccccc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is JQLNMOFNZRSNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H68BN3/c1-68(2,3)51-39-52(69(4,5)6)42-55(41-51)74-63-37-50(49-35-61(47-25-15-13-16-26-47)73-62(36-49)48-27-17-14-18-28-48)38-64-65(63)72(59-33-31-45-23-19-21-29-57(45)66(59)74)60-34-32-46-24-20-22-30-58(46)67(60)75(64)56-43-53(70(7,8)9)40-54(44-56)71(10,11)12/h13-44H,1-12H3.

What are the key properties of 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 974.16 g/mol, XLogP of 17.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 169072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).