4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene

C62H46BN3S — CID 174129046

About 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene

4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene (PubChem CID 174129046) has the molecular formula C62H46BN3S and a molecular weight of 875.95 g/mol. Its IUPAC name is 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene.

Molecular Properties

• Compound Name: 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene
• PubChem CID: 174129046
• Molecular Formula: C62H46BN3S
• Molecular Weight: 875.95 g/mol
• Exact Mass: 875.35
• IUPAC Name: 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c(cc4c1sc1ccccc14)-c1c(ccc4c1c1cccc5c6ccccc6n4c51)N(c1ccc(-c4ccccc4)cc1)B23
• InChI: InChI=1S/C62H46BN3S/c1-61(2,3)37-25-28-50-44(31-37)45-32-38(62(4,5)6)33-48-58(45)65(50)59-56-47(34-46-41-18-11-13-22-53(41)67-60(46)59)55-52(66(63(48)56)39-26-23-36(24-27-39)35-15-8-7-9-16-35)30-29-51-54(55)43-20-14-19-42-40-17-10-12-21-49(40)64(51)57(42)43/h7-34H,1-6H3
• InChIKey: FGEALWLNWWHWQW-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 12.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.95
LogP ≤ 5	15.80
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 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene?

The IUPAC name of 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene (CID 174129046) is 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene.

What is the SMILES notation for 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene?

The canonical SMILES for 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c(cc4c1sc1ccccc14)-c1c(ccc4c1c1cccc5c6ccccc6n4c51)N(c1ccc(-c4ccccc4)cc1)B23.

What is the InChIKey of 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene?

The InChIKey is FGEALWLNWWHWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46BN3S/c1-61(2,3)37-25-28-50-44(31-37)45-32-38(62(4,5)6)33-48-58(45)65(50)59-56-47(34-46-41-18-11-13-22-53(41)67-60(46)59)55-52(66(63(48)56)39-26-23-36(24-27-39)35-15-8-7-9-16-35)30-29-51-54(55)43-20-14-19-42-40-17-10-12-21-49(40)64(51)57(42)43/h7-34H,1-6H3.

What are the key properties of 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene?

4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene has a molecular weight of 875.95 g/mol, XLogP of 15.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-ditert-butyl-44-(4-phenylphenyl)-16-thia-13,39,44-triaza-1-boratridecacyclo[23.19.1.12,6.128,32.07,12.014,45.015,23.017,22.026,43.027,40.033,38.013,47.039,46]heptatetraconta-2,4,6(47),7(12),8,10,14,17,19,21,23,25(45),26(43),27(40),28,30,32(46),33,35,37,41-henicosaene is sourced from PubChem (CID 174129046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).