21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]

C79H58BN5S — CID 176862650

About 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]

21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene] (PubChem CID 176862650) has the molecular formula C79H58BN5S and a molecular weight of 1120.25 g/mol. Its IUPAC name is 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene].

Molecular Properties

• Compound Name: 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]
• PubChem CID: 176862650
• Molecular Formula: C79H58BN5S
• Molecular Weight: 1120.25 g/mol
• Exact Mass: 1119.45
• IUPAC Name: 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]
• SMILES: Cc1ccc(N2c3cc4c(cc3B3c5sc6ccc(C)cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C79H58BN5S/c1-47-30-38-67(59(40-47)50-20-10-7-11-21-50)85-68-46-65-60(45-66(68)80-72-69(42-49(3)43-70(72)85)84(55-35-33-54(34-36-55)78(4,5)6)73-61-41-48(2)31-39-71(61)86-74(73)80)57-27-17-19-29-63(57)79(65)62-28-18-16-26-56(62)58-37-32-53(44-64(58)79)77-82-75(51-22-12-8-13-23-51)81-76(83-77)52-24-14-9-15-25-52/h7-46H,1-6H3
• InChIKey: WCPRVURYRJZLIG-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 45.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.25
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]?

The IUPAC name of 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene] (CID 176862650) is 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene].

What is the SMILES notation for 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]?

The canonical SMILES for 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene] is Cc1ccc(N2c3cc4c(cc3B3c5sc6ccc(C)cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2ccccc2)c1.

What is the InChIKey of 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]?

The InChIKey is WCPRVURYRJZLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H58BN5S/c1-47-30-38-67(59(40-47)50-20-10-7-11-21-50)85-68-46-65-60(45-66(68)80-72-69(42-49(3)43-70(72)85)84(55-35-33-54(34-36-55)78(4,5)6)73-61-41-48(2)31-39-71(61)86-74(73)80)57-27-17-19-29-63(57)79(65)62-28-18-16-26-56(62)58-37-32-53(44-64(58)79)77-82-75(51-22-12-8-13-23-51)81-76(83-77)52-24-14-9-15-25-52/h7-46H,1-6H3.

What are the key properties of 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene]?

21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene] has a molecular weight of 1120.25 g/mol, XLogP of 18.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,25-dimethyl-15-(4-methyl-2-phenylphenyl)spiro[29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.05,10.020,31.022,30.023,28]hentriaconta-2,4(12),5,7,9,13,16,18,20(31),22(30),23(28),24,26-tridecaene-11,9'-fluorene] is sourced from PubChem (CID 176862650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).