12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene

C53H35BN2O2 — CID 153424910

About 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene

12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene (PubChem CID 153424910) has the molecular formula C53H35BN2O2 and a molecular weight of 742.69 g/mol. Its IUPAC name is 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene
• PubChem CID: 153424910
• Molecular Formula: C53H35BN2O2
• Molecular Weight: 742.69 g/mol
• Exact Mass: 742.28
• IUPAC Name: 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene
• SMILES: Cc1cc(C)c(B2c3ccc4oc5ccccc5c4c3N3c4cc5ccccc5cc4N(c4cccc5oc6ccccc6c45)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C53H35BN2O2/c1-30-25-31(2)50(32(3)26-30)54-39-23-24-47-49(38-18-9-11-21-45(38)58-47)52(39)56-42-28-34-14-5-4-13-33(34)27-41(42)55(43-29-35-15-6-7-16-36(35)51(54)53(43)56)40-19-12-22-46-48(40)37-17-8-10-20-44(37)57-46/h4-29H,1-3H3
• InChIKey: ROMOCSYECLUEIZ-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.69
LogP ≤ 5	12.80
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-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene?

The IUPAC name of 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene (CID 153424910) is 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene.

What is the SMILES notation for 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene?

The canonical SMILES for 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene is Cc1cc(C)c(B2c3ccc4oc5ccccc5c4c3N3c4cc5ccccc5cc4N(c4cccc5oc6ccccc6c45)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene?

The InChIKey is ROMOCSYECLUEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35BN2O2/c1-30-25-31(2)50(32(3)26-30)54-39-23-24-47-49(38-18-9-11-21-45(38)58-47)52(39)56-42-28-34-14-5-4-13-33(34)27-41(42)55(43-29-35-15-6-7-16-36(35)51(54)53(43)56)40-19-12-22-46-48(40)37-17-8-10-20-44(37)57-46/h4-29H,1-3H3.

What are the key properties of 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene?

12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene has a molecular weight of 742.69 g/mol, XLogP of 12.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene is sourced from PubChem (CID 153424910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).