22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene

C55H48BN3 — CID 176721912

About 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene

22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene (PubChem CID 176721912) has the molecular formula C55H48BN3 and a molecular weight of 761.82 g/mol. Its IUPAC name is 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene
• PubChem CID: 176721912
• Molecular Formula: C55H48BN3
• Molecular Weight: 761.82 g/mol
• Exact Mass: 761.39
• IUPAC Name: 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c(cc(C(C)(C)C)cc52)-c2cc5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6n4c25)c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C55H48BN3/c1-53(2,3)33-26-28-36(29-27-33)58-46-31-34(54(4,5)6)30-40-42-32-41-37-20-13-16-24-44(37)57(35-18-10-9-11-19-35)50(41)47-39-22-14-17-25-45(39)59(51(42)47)56(48(40)46)49-38-21-12-15-23-43(38)55(7,8)52(49)58/h9-32H,1-8H3
• InChIKey: HSZBVRYIXMUNDN-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.82
LogP ≤ 5	13.61
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-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene?

The IUPAC name of 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene (CID 176721912) is 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene.

What is the SMILES notation for 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene?

The canonical SMILES for 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c(cc(C(C)(C)C)cc52)-c2cc5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6n4c25)c2ccccc2C3(C)C)cc1.

What is the InChIKey of 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene?

The InChIKey is HSZBVRYIXMUNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48BN3/c1-53(2,3)33-26-28-36(29-27-33)58-46-31-34(54(4,5)6)30-40-42-32-41-37-20-13-16-24-44(37)57(35-18-10-9-11-19-35)50(41)47-39-22-14-17-25-45(39)59(51(42)47)56(48(40)46)49-38-21-12-15-23-43(38)55(7,8)52(49)58/h9-32H,1-8H3.

What are the key properties of 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene?

22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene has a molecular weight of 761.82 g/mol, XLogP of 13.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene is sourced from PubChem (CID 176721912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).