18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene

C51H34BN3S — CID 174114044

About 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene

18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene (PubChem CID 174114044) has the molecular formula C51H34BN3S and a molecular weight of 731.73 g/mol. Its IUPAC name is 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
• PubChem CID: 174114044
• Molecular Formula: C51H34BN3S
• Molecular Weight: 731.73 g/mol
• Exact Mass: 731.26
• IUPAC Name: 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
• SMILES: CC1(C)c2ccccc2N(c2cc3c4c5c2c2ccccc2n5-c2ccccc2B4N(c2ccccc2)c2cc4c(cc2-3)sc2ccccc24)c2ccccc21
• InChI: InChI=1S/C51H34BN3S/c1-51(2)37-20-8-12-24-41(37)53(42-25-13-9-21-38(42)51)45-29-36-34-30-47-35(32-18-7-15-27-46(32)56-47)28-44(34)55(31-16-4-3-5-17-31)52-39-22-10-14-26-43(39)54-40-23-11-6-19-33(40)48(45)50(54)49(36)52/h3-30H,1-2H3
• InChIKey: NDBSCZFBJDQKDC-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	12.50
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 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?

The IUPAC name of 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene (CID 174114044) is 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene.

What is the SMILES notation for 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?

The canonical SMILES for 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene is CC1(C)c2ccccc2N(c2cc3c4c5c2c2ccccc2n5-c2ccccc2B4N(c2ccccc2)c2cc4c(cc2-3)sc2ccccc24)c2ccccc21.

What is the InChIKey of 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?

The InChIKey is NDBSCZFBJDQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34BN3S/c1-51(2)37-20-8-12-24-41(37)53(42-25-13-9-21-38(42)51)45-29-36-34-30-47-35(32-18-7-15-27-46(32)56-47)28-44(34)55(31-16-4-3-5-17-31)52-39-22-10-14-26-43(39)54-40-23-11-6-19-33(40)48(45)50(54)49(36)52/h3-30H,1-2H3.

What are the key properties of 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene?

18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene has a molecular weight of 731.73 g/mol, XLogP of 12.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene is sourced from PubChem (CID 174114044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).