12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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

C63H39BN2 — CID 170670030

About 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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-diphenyl-15-(9,9'-spirobi[fluorene]-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 170670030) has the molecular formula C63H39BN2 and a molecular weight of 834.83 g/mol. Its IUPAC name is 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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-diphenyl-15-(9,9'-spirobi[fluorene]-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: 170670030
• Molecular Formula: C63H39BN2
• Molecular Weight: 834.83 g/mol
• Exact Mass: 834.32
• IUPAC Name: 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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: c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc2c43)cc1
• InChI: InChI=1S/C63H39BN2/c1-3-21-46(22-4-1)65-58-36-42-19-9-7-17-40(42)34-56(58)64-57-35-41-18-8-10-20-43(41)37-59(57)66(47-23-5-2-6-24-47)61-39-45(38-60(65)62(61)64)44-31-32-51-50-27-13-16-30-54(50)63(55(51)33-44)52-28-14-11-25-48(52)49-26-12-15-29-53(49)63/h1-39H
• InChIKey: YHPZJXHIKMKUPT-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.83
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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-diphenyl-15-(9,9'-spirobi[fluorene]-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 170670030) is 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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-diphenyl-15-(9,9'-spirobi[fluorene]-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-diphenyl-15-(9,9'-spirobi[fluorene]-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 c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccccc4)c4cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc2c43)cc1.

What is the InChIKey of 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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 YHPZJXHIKMKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39BN2/c1-3-21-46(22-4-1)65-58-36-42-19-9-7-17-40(42)34-56(58)64-57-35-41-18-8-10-20-43(41)37-59(57)66(47-23-5-2-6-24-47)61-39-45(38-60(65)62(61)64)44-31-32-51-50-27-13-16-30-54(50)63(55(51)33-44)52-28-14-11-25-48(52)49-26-12-15-29-53(49)63/h1-39H.

What are the key properties of 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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-diphenyl-15-(9,9'-spirobi[fluorene]-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 834.83 g/mol, XLogP of 14.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-diphenyl-15-(9,9'-spirobi[fluorene]-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 170670030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).