12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C62H67BN2O2 — CID 167385367

About 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167385367) has the molecular formula C62H67BN2O2 and a molecular weight of 883.04 g/mol. Its IUPAC name is 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167385367
• Molecular Formula: C62H67BN2O2
• Molecular Weight: 883.04 g/mol
• Exact Mass: 882.53
• IUPAC Name: 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc5c(cc3N4c3cccc4oc6c(C(C)(C)C)cccc6c34)C(C)(C)CCC5(C)C)c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C62H67BN2O2/c1-57(2,3)36-24-26-37(27-25-36)64-47-21-16-22-48-53(47)63(56-54(64)39-32-41-44(35-51(39)67-56)62(13,14)31-28-59(41,7)8)45-33-42-43(61(11,12)30-29-60(42,9)10)34-49(45)65(48)46-20-17-23-50-52(46)38-18-15-19-40(55(38)66-50)58(4,5)6/h15-27,32-35H,28-31H2,1-14H3
• InChIKey: UJTSXYRLHWISGJ-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.04
LogP ≤ 5	15.71
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-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167385367) is 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc5c(cc3N4c3cccc4oc6c(C(C)(C)C)cccc6c34)C(C)(C)CCC5(C)C)c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is UJTSXYRLHWISGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2O2/c1-57(2,3)36-24-26-37(27-25-36)64-47-21-16-22-48-53(47)63(56-54(64)39-32-41-44(35-51(39)67-56)62(13,14)31-28-59(41,7)8)45-33-42-43(61(11,12)30-29-60(42,9)10)34-49(45)65(48)46-20-17-23-50-52(46)38-18-15-19-40(55(38)66-50)58(4,5)6/h15-27,32-35H,28-31H2,1-14H3.

What are the key properties of 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 883.04 g/mol, XLogP of 15.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(6-tert-butyldibenzofuran-1-yl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167385367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).