23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]

C56H32BN3 — CID 162427744

About 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]

23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene] (PubChem CID 162427744) has the molecular formula C56H32BN3 and a molecular weight of 757.71 g/mol. Its IUPAC name is 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene].

Molecular Properties

• Compound Name: 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]
• PubChem CID: 162427744
• Molecular Formula: C56H32BN3
• Molecular Weight: 757.71 g/mol
• Exact Mass: 757.27
• IUPAC Name: 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]
• SMILES: Cc1cc2c3c(c1)-n1c4ccccc4n4c5c(ccc6ccccc65)c(c14)B3c1cccc3c4ccc5c(c4n-2c13)-c1ccccc1C51c2ccccc2-c2ccccc21
• InChI: InChI=1S/C56H32BN3/c1-31-29-47-51-48(30-31)59-53-36(37-27-28-43-49(54(37)59)38-17-6-9-21-42(38)56(43)40-19-7-4-15-34(40)35-16-5-8-20-41(35)56)18-12-22-44(53)57(51)50-39-26-25-32-13-2-3-14-33(32)52(39)60-46-24-11-10-23-45(46)58(47)55(50)60/h2-30H,1H3
• InChIKey: AWUKAMJKXDXSOX-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.71
LogP ≤ 5	11.08
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 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]?

The IUPAC name of 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene] (CID 162427744) is 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene].

What is the SMILES notation for 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]?

The canonical SMILES for 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene] is Cc1cc2c3c(c1)-n1c4ccccc4n4c5c(ccc6ccccc65)c(c14)B3c1cccc3c4ccc5c(c4n-2c13)-c1ccccc1C51c2ccccc2-c2ccccc21.

What is the InChIKey of 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]?

The InChIKey is AWUKAMJKXDXSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32BN3/c1-31-29-47-51-48(30-31)59-53-36(37-27-28-43-49(54(37)59)38-17-6-9-21-42(38)56(43)40-19-7-4-15-34(40)35-16-5-8-20-41(35)56)18-12-22-44(53)57(51)50-39-26-25-32-13-2-3-14-33(32)52(39)60-46-24-11-10-23-45(46)58(47)55(50)60/h2-30H,1H3.

What are the key properties of 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene]?

23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene] has a molecular weight of 757.71 g/mol, XLogP of 11.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-methylspiro[13,20,26-triaza-1-boratridecacyclo[23.19.1.12,13.126,40.03,12.06,11.014,19.021,45.027,39.028,36.029,34.020,47.044,46]heptatetraconta-2(47),3(12),4,6,8,10,14,16,18,21(45),22,24,27(39),28(36),29,31,33,37,40,42,44(46)-henicosaene-35,9'-fluorene] is sourced from PubChem (CID 162427744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).