5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene

C68H74BN3O — CID 176721787

About 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene

5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene (PubChem CID 176721787) has the molecular formula C68H74BN3O and a molecular weight of 960.17 g/mol. Its IUPAC name is 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene.

Molecular Properties

• Compound Name: 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene
• PubChem CID: 176721787
• Molecular Formula: C68H74BN3O
• Molecular Weight: 960.17 g/mol
• Exact Mass: 959.59
• IUPAC Name: 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5c4c3cc3c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c35)-c3c2oc2c(C(C)(C)C)cc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C68H74BN3O/c1-63(2,3)39-24-28-45(29-25-39)72-62-56(50-35-42(66(10,11)12)36-51(61(50)73-62)68(16,17)18)49-34-43(67(13,14)15)37-55-58(49)69(72)52-38-47-46-32-40(64(4,5)6)26-30-53(46)70(44-22-20-19-21-23-44)59(47)57-48-33-41(65(7,8)9)27-31-54(48)71(55)60(52)57/h19-38H,1-18H3
• InChIKey: GKNURPBGDWVZMQ-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.17
LogP ≤ 5	17.65
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 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene?

The IUPAC name of 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene (CID 176721787) is 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene.

What is the SMILES notation for 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene?

The canonical SMILES for 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5c4c3cc3c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c35)-c3c2oc2c(C(C)(C)C)cc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene?

The InChIKey is GKNURPBGDWVZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74BN3O/c1-63(2,3)39-24-28-45(29-25-39)72-62-56(50-35-42(66(10,11)12)36-51(61(50)73-62)68(16,17)18)49-34-43(67(13,14)15)37-55-58(49)69(72)52-38-47-46-32-40(64(4,5)6)26-30-53(46)70(44-22-20-19-21-23-44)59(47)57-48-33-41(65(7,8)9)27-31-54(48)71(55)60(52)57/h19-38H,1-18H3.

What are the key properties of 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene?

5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene has a molecular weight of 960.17 g/mol, XLogP of 17.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene is sourced from PubChem (CID 176721787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).