19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene

C62H57BN2 — CID 174128318

About 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene

19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene (PubChem CID 174128318) has the molecular formula C62H57BN2 and a molecular weight of 840.96 g/mol. Its IUPAC name is 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene
• PubChem CID: 174128318
• Molecular Formula: C62H57BN2
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.46
• IUPAC Name: 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6c(c(c43)-c3ccccc32)C(C)(C)c2ccccc2-6)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C62H57BN2/c1-59(2,3)39-28-31-41(32-29-39)65-53-27-19-16-24-44(53)56-57-47(43-23-15-18-26-49(43)62(57,9)10)36-55-58(56)63(65)51-35-46-42-22-14-17-25-48(42)61(7,8)50(46)37-54(51)64(55)52-33-30-40(60(4,5)6)34-45(52)38-20-12-11-13-21-38/h11-37H,1-10H3
• InChIKey: XPKGYUBDVNSQGE-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	15.27
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 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene?

The IUPAC name of 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene (CID 174128318) is 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc6c(c(c43)-c3ccccc32)C(C)(C)c2ccccc2-6)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene?

The InChIKey is XPKGYUBDVNSQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57BN2/c1-59(2,3)39-28-31-41(32-29-39)65-53-27-19-16-24-44(53)56-57-47(43-23-15-18-26-49(43)62(57,9)10)36-55-58(56)63(65)51-35-46-42-22-14-17-25-48(42)61(7,8)50(46)37-54(51)64(55)52-33-30-40(60(4,5)6)34-45(52)38-20-12-11-13-21-38/h11-37H,1-10H3.

What are the key properties of 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene?

19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene has a molecular weight of 840.96 g/mol, XLogP of 15.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10,30,30-tetramethyl-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21,23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).