20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene

C64H50BNS — CID 174008491

About 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene

20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene (PubChem CID 174008491) has the molecular formula C64H50BNS and a molecular weight of 875.99 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene
• PubChem CID: 174008491
• Molecular Formula: C64H50BNS
• Molecular Weight: 875.99 g/mol
• Exact Mass: 875.38
• IUPAC Name: 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5-c5cc(-c7cccc8sc9ccccc9c78)cc2c53)-c2ccccc2C6(C)C)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C64H50BNS/c1-62(2,3)39-28-29-55(44(32-39)37-18-9-8-10-19-37)66-56-34-46-42-21-12-15-25-50(42)64(6,7)52(46)36-54(56)65-53-35-51-45(41-20-11-14-24-49(41)63(51,4)5)33-47(53)48-30-38(31-57(66)61(48)65)40-23-17-27-59-60(40)43-22-13-16-26-58(43)67-59/h8-36H,1-7H3
• InChIKey: QTTCQVJCYPLDQC-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.99
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

The IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene (CID 174008491) is 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5-c5cc(-c7cccc8sc9ccccc9c78)cc2c53)-c2ccccc2C6(C)C)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

The InChIKey is QTTCQVJCYPLDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50BNS/c1-62(2,3)39-28-29-55(44(32-39)37-18-9-8-10-19-37)66-56-34-46-42-21-12-15-25-50(42)64(6,7)52(46)36-54(56)65-53-35-51-45(41-20-11-14-24-49(41)63(51,4)5)33-47(53)48-30-38(31-57(66)61(48)65)40-23-17-27-59-60(40)43-22-13-16-26-58(43)67-59/h8-36H,1-7H3.

What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene?

20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene has a molecular weight of 875.99 g/mol, XLogP of 15.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174008491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).