22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene

C59H56BN3 — CID 176721716

About 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene

22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene (PubChem CID 176721716) has the molecular formula C59H56BN3 and a molecular weight of 817.93 g/mol. Its IUPAC name is 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene.

Molecular Properties

• Compound Name: 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene
• PubChem CID: 176721716
• Molecular Formula: C59H56BN3
• Molecular Weight: 817.93 g/mol
• Exact Mass: 817.46
• IUPAC Name: 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c(cc(C(C)(C)C)cc52)-c2cc5c(c6ccccc6n5-c5ccccc5)c5c6ccccc6n4c25)C(C)(C)c2ccc(C(C)(C)C)cc23)cc1
• InChI: InChI=1S/C59H56BN3/c1-56(2,3)35-25-28-39(29-26-35)62-49-33-37(58(7,8)9)32-42-43-34-48-50(40-21-15-17-23-46(40)61(48)38-19-13-12-14-20-38)51-41-22-16-18-24-47(41)63(53(43)51)60(52(42)49)55-54(62)44-31-36(57(4,5)6)27-30-45(44)59(55,10)11/h12-34H,1-11H3
• InChIKey: RNTWDUZEGIIFPW-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.93
LogP ≤ 5	14.90
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 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The IUPAC name of 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene (CID 176721716) is 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene.

What is the SMILES notation for 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The canonical SMILES for 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c(cc(C(C)(C)C)cc52)-c2cc5c(c6ccccc6n5-c5ccccc5)c5c6ccccc6n4c25)C(C)(C)c2ccc(C(C)(C)C)cc23)cc1.

What is the InChIKey of 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The InChIKey is RNTWDUZEGIIFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56BN3/c1-56(2,3)35-25-28-39(29-26-35)62-49-33-37(58(7,8)9)32-42-43-34-48-50(40-21-15-17-23-46(40)61(48)38-19-13-12-14-20-38)51-41-22-16-18-24-47(41)63(53(43)51)60(52(42)49)55-54(62)44-31-36(57(4,5)6)27-30-45(44)59(55,10)11/h12-34H,1-11H3.

What are the key properties of 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene has a molecular weight of 817.93 g/mol, XLogP of 14.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene is sourced from PubChem (CID 176721716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).