2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene

C54H49BN2 — CID 174114080

About 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene

2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene (PubChem CID 174114080) has the molecular formula C54H49BN2 and a molecular weight of 736.81 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene
• PubChem CID: 174114080
• Molecular Formula: C54H49BN2
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.40
• IUPAC Name: 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene
• SMILES: CCCCCc1ccc2c(c1)B1c3c(cc(-c4ccccc4)c4c5ccccc5n-2c34)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)-c1ccccc1C3(C)C
• InChI: InChI=1S/C54H49BN2/c1-7-8-10-17-34-24-29-48-46(30-34)55-51-43(31-40(35-18-11-9-12-19-35)50-39-21-14-16-23-47(39)56(48)52(50)51)42-32-45-41(38-20-13-15-22-44(38)54(45,5)6)33-49(42)57(55)37-27-25-36(26-28-37)53(2,3)4/h9,11-16,18-33H,7-8,10,17H2,1-6H3
• InChIKey: MJXMILBKXZCIML-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene?

The IUPAC name of 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene (CID 174114080) is 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene.

What is the SMILES notation for 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene?

The canonical SMILES for 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene is CCCCCc1ccc2c(c1)B1c3c(cc(-c4ccccc4)c4c5ccccc5n-2c34)-c2cc3c(cc2N1c1ccc(C(C)(C)C)cc1)-c1ccccc1C3(C)C.

What is the InChIKey of 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene?

The InChIKey is MJXMILBKXZCIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BN2/c1-7-8-10-17-34-24-29-48-46(30-34)55-51-43(31-40(35-18-11-9-12-19-35)50-39-21-14-16-23-47(39)56(48)52(50)51)42-32-45-41(38-20-13-15-22-44(38)54(45,5)6)33-49(42)57(55)37-27-25-36(26-28-37)53(2,3)4/h9,11-16,18-33H,7-8,10,17H2,1-6H3.

What are the key properties of 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene?

2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene has a molecular weight of 736.81 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene is sourced from PubChem (CID 174114080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).