2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene

C47H31BN2O — CID 174016104

About 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene

2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene (PubChem CID 174016104) has the molecular formula C47H31BN2O and a molecular weight of 650.59 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene
• PubChem CID: 174016104
• Molecular Formula: C47H31BN2O
• Molecular Weight: 650.59 g/mol
• Exact Mass: 650.25
• IUPAC Name: 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene
• SMILES: CC1(C)c2ccccc2N2c3cc4ccccc4c4c3B(c3cccc1c32)N(c1cccc2oc3ccccc3c12)c1ccc2ccccc2c1-4
• InChI: InChI=1S/C47H31BN2O/c1-47(2)33-18-8-9-21-36(33)49-39-27-29-14-4-6-16-31(29)44-43-30-15-5-3-13-28(30)25-26-38(43)50(48(45(39)44)35-20-11-19-34(47)46(35)49)37-22-12-24-41-42(37)32-17-7-10-23-40(32)51-41/h3-27H,1-2H3
• InChIKey: HMCRBXNJSZNOGL-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	11.24
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 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene?

The IUPAC name of 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene (CID 174016104) is 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene.

What is the SMILES notation for 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene?

The canonical SMILES for 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene is CC1(C)c2ccccc2N2c3cc4ccccc4c4c3B(c3cccc1c32)N(c1cccc2oc3ccccc3c12)c1ccc2ccccc2c1-4.

What is the InChIKey of 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene?

The InChIKey is HMCRBXNJSZNOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31BN2O/c1-47(2)33-18-8-9-21-36(33)49-39-27-29-14-4-6-16-31(29)44-43-30-15-5-3-13-28(30)25-26-38(43)50(48(45(39)44)35-20-11-19-34(47)46(35)49)37-22-12-24-41-42(37)32-17-7-10-23-40(32)51-41/h3-27H,1-2H3.

What are the key properties of 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene?

2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene has a molecular weight of 650.59 g/mol, XLogP of 11.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene is sourced from PubChem (CID 174016104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).