4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene

C48H43BN2S — CID 174091587

About 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene

4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 174091587) has the molecular formula C48H43BN2S and a molecular weight of 690.77 g/mol. Its IUPAC name is 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 174091587
• Molecular Formula: C48H43BN2S
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.32
• IUPAC Name: 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1c(sc4cc(-c5ccccc5)ccc14)B3Nc1c(C)cccc1-2
• InChI: InChI=1S/C48H43BN2S/c1-29-24-37-34-19-13-14-30(2)44(34)50-49-43(37)41(25-29)51(45-35-21-20-33(26-42(35)52-46(45)49)31-15-9-7-10-16-31)40-28-39-38(47(3,4)22-23-48(39,5)6)27-36(40)32-17-11-8-12-18-32/h7-21,24-28,50H,22-23H2,1-6H3
• InChIKey: FNNCPWZRHRLJTE-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
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 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene (CID 174091587) is 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene is Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1c(sc4cc(-c5ccccc5)ccc14)B3Nc1c(C)cccc1-2.

What is the InChIKey of 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is FNNCPWZRHRLJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BN2S/c1-29-24-37-34-19-13-14-30(2)44(34)50-49-43(37)41(25-29)51(45-35-21-20-33(26-42(35)52-46(45)49)31-15-9-7-10-16-31)40-28-39-38(47(3,4)22-23-48(39,5)6)27-36(40)32-17-11-8-12-18-32/h7-21,24-28,50H,22-23H2,1-6H3.

What are the key properties of 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene?

4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 690.77 g/mol, XLogP of 12.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-dimethyl-19-phenyl-14-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3,5,7,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 174091587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).