12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene

C53H35BN2O2 — CID 153424593

About 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene

12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene (PubChem CID 153424593) has the molecular formula C53H35BN2O2 and a molecular weight of 742.69 g/mol. Its IUPAC name is 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene.

Molecular Properties

• Compound Name: 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene
• PubChem CID: 153424593
• Molecular Formula: C53H35BN2O2
• Molecular Weight: 742.69 g/mol
• Exact Mass: 742.28
• IUPAC Name: 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene
• SMILES: Cc1cc(C)c(B2c3c4c(cc5ccccc35)N(c3ccc5c(c3)oc3ccccc35)c3cc5ccccc5cc3N4c3ccc4c(oc5ccccc54)c32)c(C)c1
• InChI: InChI=1S/C53H35BN2O2/c1-30-24-31(2)49(32(3)25-30)54-50-37-15-7-6-14-35(37)28-45-52(50)56(42-23-22-41-39-17-9-11-19-47(39)58-53(41)51(42)54)44-27-34-13-5-4-12-33(34)26-43(44)55(45)36-20-21-40-38-16-8-10-18-46(38)57-48(40)29-36/h4-29H,1-3H3
• InChIKey: OWOQFYKEHYYQBM-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-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene?

The IUPAC name of 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene (CID 153424593) is 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene.

What is the SMILES notation for 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene?

The canonical SMILES for 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene is Cc1cc(C)c(B2c3c4c(cc5ccccc35)N(c3ccc5c(c3)oc3ccccc35)c3cc5ccccc5cc3N4c3ccc4c(oc5ccccc54)c32)c(C)c1.

What is the InChIKey of 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene?

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

What are the key properties of 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene?

12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-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-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene is sourced from PubChem (CID 153424593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).