16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

C65H67BN2O — CID 163807114

About 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (PubChem CID 163807114) has the molecular formula C65H67BN2O and a molecular weight of 903.08 g/mol. Its IUPAC name is 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• PubChem CID: 163807114
• Molecular Formula: C65H67BN2O
• Molecular Weight: 903.08 g/mol
• Exact Mass: 902.53
• IUPAC Name: 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C65H67BN2O/c1-38-31-55-58-56(32-38)68(52-23-18-20-41-40-19-14-17-24-57(40)69-59(41)52)54-37-49-48(64(10,11)43-21-15-16-22-44(43)65(49,12)13)35-51(54)66(58)50-34-46-47(63(8,9)30-29-62(46,6)7)36-53(50)67(55)39-25-26-42-45(33-39)61(4,5)28-27-60(42,2)3/h14-26,31-37H,27-30H2,1-13H3
• InChIKey: NJYXKSPJKVEKKR-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.08
LogP ≤ 5	15.64
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 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The IUPAC name of 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (CID 163807114) is 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

What is the SMILES notation for 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The canonical SMILES for 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The InChIKey is NJYXKSPJKVEKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67BN2O/c1-38-31-55-58-56(32-38)68(52-23-18-20-41-40-19-14-17-24-57(40)69-59(41)52)54-37-49-48(64(10,11)43-21-15-16-22-44(43)65(49,12)13)35-51(54)66(58)50-34-46-47(63(8,9)30-29-62(46,6)7)36-53(50)67(55)39-25-26-42-45(33-39)61(4,5)28-27-60(42,2)3/h14-26,31-37H,27-30H2,1-13H3.

What are the key properties of 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene has a molecular weight of 903.08 g/mol, XLogP of 15.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-dibenzofuran-4-yl-5,5,12,12,19,26,26,29,29-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is sourced from PubChem (CID 163807114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).