17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene

C62H55BN4 — CID 176721825

About 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene

17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene (PubChem CID 176721825) has the molecular formula C62H55BN4 and a molecular weight of 866.96 g/mol. Its IUPAC name is 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
• PubChem CID: 176721825
• Molecular Formula: C62H55BN4
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.45
• IUPAC Name: 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2n(-c2ccccc2)c2ccccc32)n2c3cc5c6ccccc6n(-c6ccccc6)c5cc3c3cc(C(C)(C)C)cc-4c32)cc1
• InChI: InChI=1S/C62H55BN4/c1-60(2,3)38-28-30-43(31-29-38)66-55-35-40(62(7,8)9)32-48-50-34-39(61(4,5)6)33-49-47-36-53-46(44-24-16-18-26-51(44)64(53)41-20-12-10-13-21-41)37-54(47)67(58(49)50)63(56(48)55)57-45-25-17-19-27-52(45)65(59(57)66)42-22-14-11-15-23-42/h10-37H,1-9H3
• InChIKey: LPAHPANXMKKKQI-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

The IUPAC name of 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene (CID 176721825) is 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene.

What is the SMILES notation for 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

The canonical SMILES for 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2n(-c2ccccc2)c2ccccc32)n2c3cc5c6ccccc6n(-c6ccccc6)c5cc3c3cc(C(C)(C)C)cc-4c32)cc1.

What is the InChIKey of 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

The InChIKey is LPAHPANXMKKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55BN4/c1-60(2,3)38-28-30-43(31-29-38)66-55-35-40(62(7,8)9)32-48-50-34-39(61(4,5)6)33-49-47-36-53-46(44-24-16-18-26-51(44)64(53)41-20-12-10-13-21-41)37-54(47)67(58(49)50)63(56(48)55)57-45-25-17-19-27-52(45)65(59(57)66)42-22-14-11-15-23-42/h10-37H,1-9H3.

What are the key properties of 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene?

17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene has a molecular weight of 866.96 g/mol, XLogP of 15.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene is sourced from PubChem (CID 176721825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).