33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene

C52H42BN3O — CID 176721517

About 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene

33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene (PubChem CID 176721517) has the molecular formula C52H42BN3O and a molecular weight of 735.74 g/mol. Its IUPAC name is 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene
• PubChem CID: 176721517
• Molecular Formula: C52H42BN3O
• Molecular Weight: 735.74 g/mol
• Exact Mass: 735.34
• IUPAC Name: 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2oc2ccccc32)n2c3ccccc3c3cc5c6ccccc6n(-c6ccccc6)c5c-4c32)cc1
• InChI: InChI=1S/C52H42BN3O/c1-51(2,3)31-24-26-34(27-25-31)55-43-29-32(52(4,5)6)28-40-45-48-38(35-18-10-13-21-41(35)54(48)33-16-8-7-9-17-33)30-39-36-19-11-14-22-42(36)56(49(39)45)53(46(40)43)47-37-20-12-15-23-44(37)57-50(47)55/h7-30H,1-6H3
• InChIKey: JMNUUMWQBFWWDZ-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	12.65
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 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene (CID 176721517) is 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2oc2ccccc32)n2c3ccccc3c3cc5c6ccccc6n(-c6ccccc6)c5c-4c32)cc1.

What is the InChIKey of 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene?

The InChIKey is JMNUUMWQBFWWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN3O/c1-51(2,3)31-24-26-34(27-25-31)55-43-29-32(52(4,5)6)28-40-45-48-38(35-18-10-13-21-41(35)54(48)33-16-8-7-9-17-33)30-39-36-19-11-14-22-42(36)56(49(39)45)53(46(40)43)47-37-20-12-15-23-44(37)57-50(47)55/h7-30H,1-6H3.

What are the key properties of 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene?

33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene has a molecular weight of 735.74 g/mol, XLogP of 12.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-30-(4-tert-butylphenyl)-3-phenyl-28-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.022,27.035,37]heptatriaconta-1(36),2(10),4,6,8,11,13,15,17,21(29),22,24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 176721517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).