28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene

C70H73BN4 — CID 168794665

About 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene

28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 168794665) has the molecular formula C70H73BN4 and a molecular weight of 981.19 g/mol. Its IUPAC name is 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene
• PubChem CID: 168794665
• Molecular Formula: C70H73BN4
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.59
• IUPAC Name: 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3cc4c(cc23)c2ccccc2n4-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C70H73BN4/c1-66(2,3)44-23-32-49(33-24-44)72-57-20-17-16-19-53(57)54-42-55-62(43-61(54)72)75(52-38-29-47(30-39-52)69(10,11)12)65-64(55)74(51-36-27-46(28-37-51)68(7,8)9)60-22-18-21-59-63(60)71(65)56-41-48(70(13,14)15)31-40-58(56)73(59)50-34-25-45(26-35-50)67(4,5)6/h16-43H,1-15H3
• InChIKey: JDTVOUPSTIJMMO-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	17.30
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 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene?

The IUPAC name of 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene (CID 168794665) is 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene.

What is the SMILES notation for 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene?

The canonical SMILES for 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cccc4N(c2ccc(C(C)(C)C)cc2)c2c3n(-c3ccc(C(C)(C)C)cc3)c3cc4c(cc23)c2ccccc2n4-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene?

The InChIKey is JDTVOUPSTIJMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H73BN4/c1-66(2,3)44-23-32-49(33-24-44)72-57-20-17-16-19-53(57)54-42-55-62(43-61(54)72)75(52-38-29-47(30-39-52)69(10,11)12)65-64(55)74(51-36-27-46(28-37-51)68(7,8)9)60-22-18-21-59-63(60)71(65)56-41-48(70(13,14)15)31-40-58(56)73(59)50-34-25-45(26-35-50)67(4,5)6/h16-43H,1-15H3.

What are the key properties of 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene?

28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 981.19 g/mol, XLogP of 17.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-3,7,18,24-tetrakis(4-tert-butylphenyl)-3,7,18,24-tetraza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4(16),5,8,10,12,14,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 168794665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).