12,18-bis(4-tert-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

C62H51BN4 — CID 169072853

About 12,18-bis(4-tert-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(4-tert-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 169072853) has the molecular formula C62H51BN4 and a molecular weight of 862.93 g/mol. Its IUPAC name is 12,18-bis(4-tert-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(4-tert-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: 169072853
• Molecular Formula: C62H51BN4
• Molecular Weight: 862.93 g/mol
• Exact Mass: 862.42
• IUPAC Name: 12,18-bis(4-tert-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)c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc1
• InChI: InChI=1S/C62H51BN4/c1-61(2,3)47-25-29-49(30-26-47)66-55-35-44-23-15-13-21-42(44)33-51(55)63-52-34-43-22-14-16-24-45(43)36-56(52)67(50-31-27-48(28-32-50)62(4,5)6)58-38-46(37-57(66)59(58)63)54-39-53(40-17-9-7-10-18-40)64-60(65-54)41-19-11-8-12-20-41/h7-39H,1-6H3
• InChIKey: WDHUTUPCDNRANA-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.93
LogP ≤ 5	14.46
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(4-tert-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(4-tert-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 169072853) is 12,18-bis(4-tert-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(4-tert-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(4-tert-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)c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc2c43)cc1.

What is the InChIKey of 12,18-bis(4-tert-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 WDHUTUPCDNRANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN4/c1-61(2,3)47-25-29-49(30-26-47)66-55-35-44-23-15-13-21-42(44)33-51(55)63-52-34-43-22-14-16-24-45(43)36-56(52)67(50-31-27-48(28-32-50)62(4,5)6)58-38-46(37-57(66)59(58)63)54-39-53(40-17-9-7-10-18-40)64-60(65-54)41-19-11-8-12-20-41/h7-39H,1-6H3.

What are the key properties of 12,18-bis(4-tert-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(4-tert-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 862.93 g/mol, XLogP of 14.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(4-tert-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 169072853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).