22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene

C62H55BN4 — CID 176721542

About 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene

22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene (PubChem CID 176721542) has the molecular formula C62H55BN4 and a molecular weight of 866.96 g/mol. Its IUPAC name is 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene.

Molecular Properties

• Compound Name: 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene
• PubChem CID: 176721542
• Molecular Formula: C62H55BN4
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.45
• IUPAC Name: 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2cc(C(C)(C)C)ccc2n3-c2ccccc2)n2c3ccc5c6ccccc6n(-c6ccccc6)c5c3c3cccc-4c32)cc1
• InChI: InChI=1S/C62H55BN4/c1-60(2,3)38-27-30-43(31-28-38)65-53-37-40(62(7,8)9)36-48-45-24-18-25-47-54-52(34-32-46-44-23-16-17-26-50(44)64(57(46)54)41-19-12-10-13-20-41)67(56(45)47)63(55(48)53)59-58(65)49-35-39(61(4,5)6)29-33-51(49)66(59)42-21-14-11-15-22-42/h10-37H,1-9H3
• InChIKey: PGCHAKBPXZUAJB-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 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The IUPAC name of 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene (CID 176721542) is 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene.

What is the SMILES notation for 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

The canonical SMILES for 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2cc(C(C)(C)C)ccc2n3-c2ccccc2)n2c3ccc5c6ccccc6n(-c6ccccc6)c5c3c3cccc-4c32)cc1.

What is the InChIKey of 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

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

What are the key properties of 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene?

22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-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 22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene is sourced from PubChem (CID 176721542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).