15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene

C61H51BN2 — CID 174142117

About 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene

15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene (PubChem CID 174142117) has the molecular formula C61H51BN2 and a molecular weight of 822.91 g/mol. Its IUPAC name is 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene.

Molecular Properties

• Compound Name: 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
• PubChem CID: 174142117
• Molecular Formula: C61H51BN2
• Molecular Weight: 822.91 g/mol
• Exact Mass: 822.41
• IUPAC Name: 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccc(C56CC7CC8CC7(C5)C8C6)cc4c4cc(C56CC7CC8CC(C5)C87C6)cc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1c-2ccc2ccccc12
• InChI: InChI=1S/C61H51BN2/c1-34-19-49-47-17-13-37-9-5-6-10-46(37)56(47)64(45-15-11-36(12-16-45)35-7-3-2-4-8-35)62-52-26-40(58-29-43-22-41-23-44(30-58)61(41,43)33-58)25-50-48-24-39(14-18-53(48)63(57(50)52)54(20-34)55(49)62)59-28-42-21-38-27-60(42,32-59)51(38)31-59/h2-20,24-26,38,41-44,51H,21-23,27-33H2,1H3
• InChIKey: BRQSUAHBJUQECJ-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.91
LogP ≤ 5	13.31
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 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The IUPAC name of 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene (CID 174142117) is 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene.

What is the SMILES notation for 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The canonical SMILES for 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene is Cc1cc2c3c(c1)-n1c4ccc(C56CC7CC8CC7(C5)C8C6)cc4c4cc(C56CC7CC8CC(C5)C87C6)cc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1c-2ccc2ccccc12.

What is the InChIKey of 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The InChIKey is BRQSUAHBJUQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2/c1-34-19-49-47-17-13-37-9-5-6-10-46(37)56(47)64(45-15-11-36(12-16-45)35-7-3-2-4-8-35)62-52-26-40(58-29-43-22-41-23-44(30-58)61(41,43)33-58)25-50-48-24-39(14-18-53(48)63(57(50)52)54(20-34)55(49)62)59-28-42-21-38-27-60(42,32-59)51(38)31-59/h2-20,24-26,38,41-44,51H,21-23,27-33H2,1H3.

What are the key properties of 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene has a molecular weight of 822.91 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-2-(4-phenylphenyl)-27-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-22-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene is sourced from PubChem (CID 174142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).