12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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

C61H55BN2 — CID 174114106

About 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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

12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 174114106) has the molecular formula C61H55BN2 and a molecular weight of 826.94 g/mol. Its IUPAC name is 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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: 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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: 174114106
• Molecular Formula: C61H55BN2
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.45
• IUPAC Name: 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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: CCCCCc1ccc(N2B3c4cc(CCCCC)ccc4-n4c5ccccc5c5c(-c6ccccc6-c6ccccc6)cc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C61H55BN2/c1-5-7-10-20-40-30-33-43(34-31-40)64-57-39-48-46-26-16-18-28-52(46)61(3,4)53(48)38-49(57)51-37-50(45-25-15-14-24-44(45)42-22-12-9-13-23-42)58-47-27-17-19-29-55(47)63-56-35-32-41(21-11-8-6-2)36-54(56)62(64)59(51)60(58)63/h9,12-19,22-39H,5-8,10-11,20-21H2,1-4H3
• InChIKey: DCLRYRWZIZTNLL-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	15.13
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 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 174114106) is 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 CCCCCc1ccc(N2B3c4cc(CCCCC)ccc4-n4c5ccccc5c5c(-c6ccccc6-c6ccccc6)cc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 DCLRYRWZIZTNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55BN2/c1-5-7-10-20-40-30-33-43(34-31-40)64-57-39-48-46-26-16-18-28-52(46)61(3,4)53(48)38-49(57)51-37-50(45-25-15-14-24-44(45)42-22-12-9-13-23-42)58-47-27-17-19-29-55(47)63-56-35-32-41(21-11-8-6-2)36-54(56)62(64)59(51)60(58)63/h9,12-19,22-39H,5-8,10-11,20-21H2,1-4H3.

What are the key properties of 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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?

12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 826.94 g/mol, XLogP of 15.13, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-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 174114106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).