20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene

C55H43BN2S — CID 174134850

About 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene

20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene (PubChem CID 174134850) has the molecular formula C55H43BN2S and a molecular weight of 774.84 g/mol. Its IUPAC name is 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene
• PubChem CID: 174134850
• Molecular Formula: C55H43BN2S
• Molecular Weight: 774.84 g/mol
• Exact Mass: 774.32
• IUPAC Name: 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c2N3c2ccccc2C5(C)C)sc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C55H43BN2S/c1-4-5-17-35-28-29-47(41(30-35)37-20-10-7-11-21-37)57-49-33-42-39-22-12-15-27-51(39)59-52(42)34-46(49)56-53-43(31-38(32-50(53)57)36-18-8-6-9-19-36)40-23-16-25-45-54(40)58(56)48-26-14-13-24-44(48)55(45,2)3/h6-16,18-34H,4-5,17H2,1-3H3
• InChIKey: QARWKILVQXWNGV-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.84
LogP ≤ 5	14.08
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 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

The IUPAC name of 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene (CID 174134850) is 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene is CCCCc1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccccc6)cc52)-c2cccc5c2N3c2ccccc2C5(C)C)sc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

The InChIKey is QARWKILVQXWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43BN2S/c1-4-5-17-35-28-29-47(41(30-35)37-20-10-7-11-21-37)57-49-33-42-39-22-12-15-27-51(39)59-52(42)34-46(49)56-53-43(31-38(32-50(53)57)36-18-8-6-9-19-36)40-23-16-25-45-54(40)58(56)48-26-14-13-24-44(48)55(45,2)3/h6-16,18-34H,4-5,17H2,1-3H3.

What are the key properties of 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene has a molecular weight of 774.84 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174134850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).