6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

C68H69BN2 — CID 171751988

About 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 171751988) has the molecular formula C68H69BN2 and a molecular weight of 925.13 g/mol. Its IUPAC name is 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 171751988
• Molecular Formula: C68H69BN2
• Molecular Weight: 925.13 g/mol
• Exact Mass: 924.56
• IUPAC Name: 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)cc4c2n3-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c2B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c(C)c1
• InChI: InChI=1S/C68H69BN2/c1-38-17-21-50(40(3)25-38)42-19-23-59-52(29-42)55-31-45(51-22-18-39(2)26-41(51)4)32-58-64(55)70(59)61-33-44(43-27-47(66(8,9)10)34-48(28-43)67(11,12)13)30-54-57-37-49(68(14,15)16)36-56-53-35-46(65(5,6)7)20-24-60(53)71(63(56)57)69(58)62(54)61/h17-37H,1-16H3
• InChIKey: WEAUJBDAVPRTJG-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.13
LogP ≤ 5	17.26
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-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (CID 171751988) is 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)cc4c2n3-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c2B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c(C)c1.

What is the InChIKey of 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is WEAUJBDAVPRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69BN2/c1-38-17-21-50(40(3)25-38)42-19-23-59-52(29-42)55-31-45(51-22-18-39(2)26-41(51)4)32-58-64(55)70(59)61-33-44(43-27-47(66(8,9)10)34-48(28-43)67(11,12)13)30-54-57-37-49(68(14,15)16)36-56-53-35-46(65(5,6)7)20-24-60(53)71(63(56)57)69(58)62(54)61/h17-37H,1-16H3.

What are the key properties of 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 925.13 g/mol, XLogP of 17.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-16-(3,5-ditert-butylphenyl)-23,28-bis(2,4-dimethylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 171751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).