19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene

C58H59BN2S — CID 164841875

About 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene

19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene (PubChem CID 164841875) has the molecular formula C58H59BN2S and a molecular weight of 827.00 g/mol. Its IUPAC name is 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene.

Molecular Properties

• Compound Name: 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene
• PubChem CID: 164841875
• Molecular Formula: C58H59BN2S
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.45
• IUPAC Name: 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3cc(-c5ccccc5)cc5c3N4C3(C)CCCCC53C)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C58H59BN2S/c1-54(2,3)40-22-24-41(25-23-40)60-47-32-39(37-20-14-11-15-21-37)33-48-51(47)59(50-42-34-43-44(35-49(42)62-53(50)60)56(6,7)29-28-55(43,4)5)46-31-38(36-18-12-10-13-19-36)30-45-52(46)61(48)58(9)27-17-16-26-57(45,58)8/h10-15,18-25,30-35H,16-17,26-29H2,1-9H3
• InChIKey: HTIDEISIVKJYJT-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	14.24
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 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

The IUPAC name of 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene (CID 164841875) is 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene.

What is the SMILES notation for 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

The canonical SMILES for 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3cc(-c5ccccc5)cc5c3N4C3(C)CCCCC53C)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

The InChIKey is HTIDEISIVKJYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2S/c1-54(2,3)40-22-24-41(25-23-40)60-47-32-39(37-20-14-11-15-21-37)33-48-51(47)59(50-42-34-43-44(35-49(42)62-53(50)60)56(6,7)29-28-55(43,4)5)46-31-38(36-18-12-10-13-19-36)30-45-52(46)61(48)58(9)27-17-16-26-57(45,58)8/h10-15,18-25,30-35H,16-17,26-29H2,1-9H3.

What are the key properties of 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene?

19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene has a molecular weight of 827.00 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butylphenyl)-7,12,25,25,28,28-hexamethyl-4,16-diphenyl-21-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaene is sourced from PubChem (CID 164841875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).