4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C62H55BN2S — CID 171740574

About 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 171740574) has the molecular formula C62H55BN2S and a molecular weight of 871.01 g/mol. Its IUPAC name is 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 171740574
• Molecular Formula: C62H55BN2S
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.42
• IUPAC Name: 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CC(C)c1ccc(N2c3cc(C(C)C)cc4c3B(c3cc(C(C)C)ccc3N4c3cccc(-c4cccc5c6ccccc6c6ccccc6c45)c3)c3sc4ccc(C(C)C)cc4c32)cc1
• InChI: InChI=1S/C62H55BN2S/c1-36(2)40-23-27-45(28-24-40)65-57-35-44(39(7)8)34-56-60(57)63(62-61(65)53-32-41(37(3)4)26-30-58(53)66-62)54-33-42(38(5)6)25-29-55(54)64(56)46-16-13-15-43(31-46)47-21-14-22-52-50-18-10-9-17-48(50)49-19-11-12-20-51(49)59(47)52/h9-39H,1-8H3
• InChIKey: GYLVFXRYYSWJDF-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 171740574) is 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CC(C)c1ccc(N2c3cc(C(C)C)cc4c3B(c3cc(C(C)C)ccc3N4c3cccc(-c4cccc5c6ccccc6c6ccccc6c45)c3)c3sc4ccc(C(C)C)cc4c32)cc1.

What is the InChIKey of 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is GYLVFXRYYSWJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55BN2S/c1-36(2)40-23-27-45(28-24-40)65-57-35-44(39(7)8)34-56-60(57)63(62-61(65)53-32-41(37(3)4)26-30-58(53)66-62)54-33-42(38(5)6)25-29-55(54)64(56)46-16-13-15-43(31-46)47-21-14-22-52-50-18-10-9-17-48(50)49-19-11-12-20-51(49)59(47)52/h9-39H,1-8H3.

What are the key properties of 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 871.01 g/mol, XLogP of 16.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 171740574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).