18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene

C43H27BN2S — CID 174114583

About 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene

18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene (PubChem CID 174114583) has the molecular formula C43H27BN2S and a molecular weight of 614.58 g/mol. Its IUPAC name is 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene
• PubChem CID: 174114583
• Molecular Formula: C43H27BN2S
• Molecular Weight: 614.58 g/mol
• Exact Mass: 614.20
• IUPAC Name: 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene
• SMILES: Cc1ccccc1-c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3N(c1ccccc1)c1ccc3c(sc4ccccc43)c1-2
• InChI: InChI=1S/C43H27BN2S/c1-26-13-5-6-16-28(26)32-25-33-40-37(24-23-30-29-17-8-12-22-38(29)47-43(30)40)46(27-14-3-2-4-15-27)44-34-19-9-11-21-36(34)45-35-20-10-7-18-31(35)39(32)42(45)41(33)44/h2-25H,1H3
• InChIKey: LQULJJBMDBVBKG-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	10.36
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 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene?

The IUPAC name of 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene (CID 174114583) is 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene.

What is the SMILES notation for 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene?

The canonical SMILES for 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene is Cc1ccccc1-c1cc2c3c4c1c1ccccc1n4-c1ccccc1B3N(c1ccccc1)c1ccc3c(sc4ccccc43)c1-2.

What is the InChIKey of 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene?

The InChIKey is LQULJJBMDBVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BN2S/c1-26-13-5-6-16-28(26)32-25-33-40-37(24-23-30-29-17-8-12-22-38(29)47-43(30)40)46(27-14-3-2-4-15-27)44-34-19-9-11-21-36(34)45-35-20-10-7-18-31(35)39(32)42(45)41(33)44/h2-25H,1H3.

What are the key properties of 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene?

18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene has a molecular weight of 614.58 g/mol, XLogP of 10.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene is sourced from PubChem (CID 174114583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).