11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene

C61H45BN2S — CID 174124595

About 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene

11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene (PubChem CID 174124595) has the molecular formula C61H45BN2S and a molecular weight of 848.92 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene
• PubChem CID: 174124595
• Molecular Formula: C61H45BN2S
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.34
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3c2sc2ccccc32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C61H45BN2S/c1-60(2,3)45-35-36-52(48(39-45)41-23-10-5-11-24-41)63-54-38-42(40-21-8-4-9-22-40)37-49-46-30-20-32-51-58(46)64(62(56(49)54)57-47-29-16-19-34-55(47)65-59(57)63)53-33-18-17-31-50(53)61(51,43-25-12-6-13-26-43)44-27-14-7-15-28-44/h4-39H,1-3H3
• InChIKey: FRLPIILASJSOCL-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	14.94
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 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene (CID 174124595) is 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene.

What is the SMILES notation for 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3c2sc2ccccc32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The InChIKey is FRLPIILASJSOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45BN2S/c1-60(2,3)45-35-36-52(48(39-45)41-23-10-5-11-24-41)63-54-38-42(40-21-8-4-9-22-40)37-49-46-30-20-32-51-58(46)64(62(56(49)54)57-47-29-16-19-34-55(47)65-59(57)63)53-33-18-17-31-50(53)61(51,43-25-12-6-13-26-43)44-27-14-7-15-28-44/h4-39H,1-3H3.

What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene has a molecular weight of 848.92 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-phenylphenyl)-14,22,22-triphenyl-9-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.03,8.012,30.023,28.029,31]hentriaconta-2(10),3,5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene is sourced from PubChem (CID 174124595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).