6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C61H71BN2 — CID 171761334

About 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 171761334) has the molecular formula C61H71BN2 and a molecular weight of 843.06 g/mol. Its IUPAC name is 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 171761334
• Molecular Formula: C61H71BN2
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.57
• IUPAC Name: 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc2c3c1-c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(c14)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C61H71BN2/c1-34-42(35-24-38(58(8,9)10)26-39(25-35)59(11,12)13)33-51-53-52(34)47-31-40(60(14,15)16)29-45-44-28-37(57(5,6)7)21-23-50(44)64(54(45)47)62(53)48-32-41(61(17,18)19)30-46-43-27-36(56(2,3)4)20-22-49(43)63(51)55(46)48/h20-33H,1-19H3
• InChIKey: BSFSJTHTUMLXES-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	15.60
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 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 171761334) is 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc2c3c1-c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(c14)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is BSFSJTHTUMLXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H71BN2/c1-34-42(35-24-38(58(8,9)10)26-39(25-35)59(11,12)13)33-51-53-52(34)47-31-40(60(14,15)16)29-45-44-28-37(57(5,6)7)21-23-50(44)64(54(45)47)62(53)48-32-41(61(17,18)19)30-46-43-27-36(56(2,3)4)20-22-49(43)63(51)55(46)48/h20-33H,1-19H3.

What are the key properties of 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 843.06 g/mol, XLogP of 15.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 171761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).