12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene

C₅₃H₃₅BN₂O₂ — CID 153425032

About 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene

12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene (PubChem CID 153425032) 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)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene.

Molecular Properties

• Compound Name: 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene
• PubChem CID: 153425032
• Molecular Formula: C₅₃H₃₅BN₂O₂
• Molecular Weight: 742.69 g/mol
• Exact Mass: 742.28
• IUPAC Name: 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene
• SMILES: Cc1cc(C)c(B2c3cc4c(cc3N3c5cc6ccccc6cc5N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6c2c53)oc2ccccc24)c(C)c1
• InChI: InChI=1S/C53H35BN2O2/c1-30-22-31(2)51(32(3)23-30)54-42-28-41-39-17-9-11-19-48(39)58-50(41)29-43(42)56-45-25-34-13-5-4-12-33(34)24-44(45)55(46-26-35-14-6-7-15-37(35)52(54)53(46)56)36-20-21-40-38-16-8-10-18-47(38)57-49(40)27-36/h4-29H,1-3H3
• InChIKey: QSDQIQFVFAJUDN-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)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene?

The IUPAC name of 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene (CID 153425032) is 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene.

What is the SMILES notation for 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene?

The canonical SMILES for 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene is Cc1cc(C)c(B2c3cc4c(cc3N3c5cc6ccccc6cc5N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6c2c53)oc2ccccc24)c(C)c1.

What is the InChIKey of 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene?

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

What are the key properties of 12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene?

12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-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)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene is sourced from PubChem (CID 153425032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153425032 — identifiers, structure, computed properties (public domain)

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