12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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

C63H52BN3 — CID 169073197

About 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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 169073197) has the molecular formula C63H52BN3 and a molecular weight of 861.94 g/mol. Its IUPAC name is 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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: 169073197
• Molecular Formula: C63H52BN3
• Molecular Weight: 861.94 g/mol
• Exact Mass: 861.43
• IUPAC Name: 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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)c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc2c43)cc1
• InChI: InChI=1S/C63H52BN3/c1-62(2,3)49-25-29-51(30-26-49)66-57-37-45-23-15-13-21-43(45)33-53(57)64-54-34-44-22-14-16-24-46(44)38-58(54)67(52-31-27-50(28-32-52)63(4,5)6)60-40-48(39-59(66)61(60)64)47-35-55(41-17-9-7-10-18-41)65-56(36-47)42-19-11-8-12-20-42/h7-40H,1-6H3
• InChIKey: PKHRATWADSZDGH-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.94
LogP ≤ 5	15.07
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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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 169073197) is 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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)c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc2c43)cc1.

What is the InChIKey of 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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 PKHRATWADSZDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52BN3/c1-62(2,3)49-25-29-51(30-26-49)66-57-37-45-23-15-13-21-43(45)33-53(57)64-54-34-44-22-14-16-24-46(44)38-58(54)67(52-31-27-50(28-32-52)63(4,5)6)60-40-48(39-59(66)61(60)64)47-35-55(41-17-9-7-10-18-41)65-56(36-47)42-19-11-8-12-20-42/h7-40H,1-6H3.

What are the key properties of 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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 861.94 g/mol, XLogP of 15.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(4-tert-butylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-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 169073197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).