5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene

C42H33BN2 — CID 174114548

About 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene

5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene (PubChem CID 174114548) has the molecular formula C42H33BN2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene
• PubChem CID: 174114548
• Molecular Formula: C42H33BN2
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.27
• IUPAC Name: 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene
• SMILES: Cc1ccc(N2B3c4cc(C)ccc4-n4c5ccccc5c5c(C)cc(c3c54)-c3ccc4c(c32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C42H33BN2/c1-24-14-17-27(18-15-24)45-40-30(20-19-29-28-10-6-8-12-33(28)42(4,5)38(29)40)32-23-26(3)37-31-11-7-9-13-35(31)44-36-21-16-25(2)22-34(36)43(45)39(32)41(37)44/h6-23H,1-5H3
• InChIKey: NQYRNNCZOJOFFV-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	9.25
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 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene?

The IUPAC name of 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene (CID 174114548) is 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene.

What is the SMILES notation for 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene?

The canonical SMILES for 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene is Cc1ccc(N2B3c4cc(C)ccc4-n4c5ccccc5c5c(C)cc(c3c54)-c3ccc4c(c32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene?

The InChIKey is NQYRNNCZOJOFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN2/c1-24-14-17-27(18-15-24)45-40-30(20-19-29-28-10-6-8-12-33(28)42(4,5)38(29)40)32-23-26(3)37-31-11-7-9-13-35(31)44-36-21-16-25(2)22-34(36)43(45)39(32)41(37)44/h6-23H,1-5H3.

What are the key properties of 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene?

5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene has a molecular weight of 576.55 g/mol, XLogP of 9.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene is sourced from PubChem (CID 174114548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).