12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene

C64H52B2N4S — CID 169046014

About 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene

12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene (PubChem CID 169046014) has the molecular formula C64H52B2N4S and a molecular weight of 930.84 g/mol. Its IUPAC name is 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene
• PubChem CID: 169046014
• Molecular Formula: C64H52B2N4S
• Molecular Weight: 930.84 g/mol
• Exact Mass: 930.41
• IUPAC Name: 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene
• SMILES: CCc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccc(CC)cc4)c4cccc2c43)N(c2ccc(CC)cc2)c2cccc3c2B5c2sc4ccccc4c2N3c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C64H52B2N4S/c1-5-41-23-31-45(32-24-41)67-53-17-11-10-16-50(53)65-51-39-52-59(40-58(51)68(46-33-25-42(6-2)26-34-46)55-19-13-18-54(67)61(55)65)69(47-35-27-43(7-3)28-36-47)56-20-14-21-57-62(56)66(52)64-63(49-15-9-12-22-60(49)71-64)70(57)48-37-29-44(8-4)30-38-48/h9-40H,5-8H2,1-4H3
• InChIKey: DSZKDOKUPGQERP-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.84
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene?

The IUPAC name of 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene (CID 169046014) is 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene.

What is the SMILES notation for 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene?

The canonical SMILES for 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene is CCc1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccc(CC)cc4)c4cccc2c43)N(c2ccc(CC)cc2)c2cccc3c2B5c2sc4ccccc4c2N3c2ccc(CC)cc2)cc1.

What is the InChIKey of 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene?

The InChIKey is DSZKDOKUPGQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52B2N4S/c1-5-41-23-31-45(32-24-41)67-53-17-11-10-16-50(53)65-51-39-52-59(40-58(51)68(46-33-25-42(6-2)26-34-46)55-19-13-18-54(67)61(55)65)69(47-35-27-43(7-3)28-36-47)56-20-14-21-57-62(56)66(52)64-63(49-15-9-12-22-60(49)71-64)70(57)48-37-29-44(8-4)30-38-48/h9-40H,5-8H2,1-4H3.

What are the key properties of 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene?

12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene has a molecular weight of 930.84 g/mol, XLogP of 13.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene is sourced from PubChem (CID 169046014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).