20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene

C60H45BN2S — CID 174134856

About 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene

20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene (PubChem CID 174134856) has the molecular formula C60H45BN2S and a molecular weight of 836.91 g/mol. Its IUPAC name is 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene.

Molecular Properties

• Compound Name: 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
• PubChem CID: 174134856
• Molecular Formula: C60H45BN2S
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.34
• IUPAC Name: 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
• SMILES: CCCCc1ccc(N2c3cc4sc5ccccc5c4cc3B3c4c(cc(C)cc42)-c2cccc4c2N3c2ccccc2C4(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C60H45BN2S/c1-3-4-19-40-32-33-52(46(36-40)41-20-8-5-9-21-41)62-54-38-57-47(44-26-14-17-31-56(44)64-57)37-51(54)61-58-48(34-39(2)35-55(58)62)45-27-18-29-50-59(45)63(61)53-30-16-15-28-49(53)60(50,42-22-10-6-11-23-42)43-24-12-7-13-25-43/h5-18,20-38H,3-4,19H2,1-2H3
• InChIKey: LPJMJYKVQOIRJZ-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	14.78
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)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?

The IUPAC name of 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene (CID 174134856) is 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene.

What is the SMILES notation for 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?

The canonical SMILES for 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene is CCCCc1ccc(N2c3cc4sc5ccccc5c4cc3B3c4c(cc(C)cc42)-c2cccc4c2N3c2ccccc2C4(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?

The InChIKey is LPJMJYKVQOIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BN2S/c1-3-4-19-40-32-33-52(46(36-40)41-20-8-5-9-21-41)62-54-38-57-47(44-26-14-17-31-56(44)64-57)37-51(54)61-58-48(34-39(2)35-55(58)62)45-27-18-29-50-59(45)63(61)53-30-16-15-28-49(53)60(50,42-22-10-6-11-23-42)43-24-12-7-13-25-43/h5-18,20-38H,3-4,19H2,1-2H3.

What are the key properties of 20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene?

20-(4-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene has a molecular weight of 836.91 g/mol, XLogP of 14.78, 7 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)-17-methyl-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene is sourced from PubChem (CID 174134856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).