5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene

C65H62BN3 — CID 170689879

About 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene

5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene (PubChem CID 170689879) has the molecular formula C65H62BN3 and a molecular weight of 896.04 g/mol. Its IUPAC name is 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene.

Molecular Properties

• Compound Name: 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene
• PubChem CID: 170689879
• Molecular Formula: C65H62BN3
• Molecular Weight: 896.04 g/mol
• Exact Mass: 895.50
• IUPAC Name: 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene
• SMILES: Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc4c5ccccc5n(-c5c(C)cccc5C)c4c13)-c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C65H62BN3/c1-39-21-16-17-26-47(39)56-57-61-50(48-27-18-19-28-53(48)68(61)59-40(2)22-20-23-41(59)3)38-51-49-35-45(65(10,11)12)37-55-58(49)66(69(62(51)57)60(56)42-24-14-13-15-25-42)52-36-44(64(7,8)9)31-34-54(52)67(55)46-32-29-43(30-33-46)63(4,5)6/h13-38H,1-12H3
• InChIKey: QNVBMNDRASYPCE-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.04
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene?

The IUPAC name of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene (CID 170689879) is 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene.

What is the SMILES notation for 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene?

The canonical SMILES for 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene is Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc4c5ccccc5n(-c5c(C)cccc5C)c4c13)-c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene?

The InChIKey is QNVBMNDRASYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62BN3/c1-39-21-16-17-26-47(39)56-57-61-50(48-27-18-19-28-53(48)68(61)59-40(2)22-20-23-41(59)3)38-51-49-35-45(65(10,11)12)37-55-58(49)66(69(62(51)57)60(56)42-24-14-13-15-25-42)52-36-44(64(7,8)9)31-34-54(52)67(55)46-32-29-43(30-33-46)63(4,5)6/h13-38H,1-12H3.

What are the key properties of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene?

5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene has a molecular weight of 896.04 g/mol, XLogP of 16.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene is sourced from PubChem (CID 170689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).