23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile

C63H48BN5S — CID 176814038

About 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile

23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile (PubChem CID 176814038) has the molecular formula C63H48BN5S and a molecular weight of 917.99 g/mol. Its IUPAC name is 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile.

Molecular Properties

• Compound Name: 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile
• PubChem CID: 176814038
• Molecular Formula: C63H48BN5S
• Molecular Weight: 917.99 g/mol
• Exact Mass: 917.37
• IUPAC Name: 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4sc5ccccc5c4c2)c2cc(C#N)cc4c2B3c2cccc3c2N4c2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C63H48BN5S/c1-62(2,3)39-21-25-41(26-22-39)66(42-27-23-40(24-28-42)63(4,5)6)44-29-31-49-54(36-44)67(43-30-32-58-48(35-43)46-14-8-10-20-57(46)70-58)55-33-38(37-65)34-56-59(55)64(49)50-16-12-19-53-61(50)69(56)52-18-11-15-47-45-13-7-9-17-51(45)68(53)60(47)52/h7-36H,1-6H3
• InChIKey: UYHSBSJPLMFZHJ-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 38.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.99
LogP ≤ 5	15.48
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 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile?

The IUPAC name of 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile (CID 176814038) is 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile.

What is the SMILES notation for 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile?

The canonical SMILES for 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4sc5ccccc5c4c2)c2cc(C#N)cc4c2B3c2cccc3c2N4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile?

The InChIKey is UYHSBSJPLMFZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48BN5S/c1-62(2,3)39-21-25-41(26-22-39)66(42-27-23-40(24-28-42)63(4,5)6)44-29-31-49-54(36-44)67(43-30-32-58-48(35-43)46-14-8-10-20-57(46)70-58)55-33-38(37-65)34-56-59(55)64(49)50-16-12-19-53-61(50)69(56)52-18-11-15-47-45-13-7-9-17-51(45)68(53)60(47)52/h7-36H,1-6H3.

What are the key properties of 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile?

23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile has a molecular weight of 917.99 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-26-dibenzothiophen-2-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene-29-carbonitrile is sourced from PubChem (CID 176814038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).