15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C66H63BN2O — CID 170670028

About 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 170670028) has the molecular formula C66H63BN2O and a molecular weight of 911.05 g/mol. Its IUPAC name is 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 170670028
• Molecular Formula: C66H63BN2O
• Molecular Weight: 911.05 g/mol
• Exact Mass: 910.50
• IUPAC Name: 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(-c4cccc5oc6ccccc6c45)cc4c3B(c3c2ccc2ccccc32)c2c(ccc3ccccc23)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H63BN2O/c1-63(2,3)43-34-44(64(4,5)6)37-47(36-43)68-53-30-28-40-20-13-15-22-50(40)60(53)67-61-51-23-16-14-21-41(51)29-31-54(61)69(48-38-45(65(7,8)9)35-46(39-48)66(10,11)12)56-33-42(32-55(68)62(56)67)49-25-19-27-58-59(49)52-24-17-18-26-57(52)70-58/h13-39H,1-12H3
• InChIKey: ZJFSVESDSSYFPX-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.05
LogP ≤ 5	16.83
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 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 170670028) is 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is CC(C)(C)c1cc(N2c3cc(-c4cccc5oc6ccccc6c45)cc4c3B(c3c2ccc2ccccc32)c2c(ccc3ccccc23)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is ZJFSVESDSSYFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63BN2O/c1-63(2,3)43-34-44(64(4,5)6)37-47(36-43)68-53-30-28-40-20-13-15-22-50(40)60(53)67-61-51-23-16-14-21-41(51)29-31-54(61)69(48-38-45(65(7,8)9)35-46(39-48)66(10,11)12)56-33-42(32-55(68)62(56)67)49-25-19-27-58-59(49)52-24-17-18-26-57(52)70-58/h13-39H,1-12H3.

What are the key properties of 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 911.05 g/mol, XLogP of 16.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 170670028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).