8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene

C67H72BN3 — CID 176721587

About 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene

8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene (PubChem CID 176721587) has the molecular formula C67H72BN3 and a molecular weight of 930.15 g/mol. Its IUPAC name is 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene.

Molecular Properties

• Compound Name: 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene
• PubChem CID: 176721587
• Molecular Formula: C67H72BN3
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.58
• IUPAC Name: 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc6c7cc(C(C)(C)C)ccc7n(-c7ccc(C(C)(C)C)cc7)c6c5c5cc(C(C)(C)C)cc3c54)C3=C2C(C)(C)c2ccccc23)cc1
• InChI: InChI=1S/C67H72BN3/c1-62(2,3)39-22-27-44(28-23-39)69-53-32-26-41(64(7,8)9)34-48(53)46-31-33-54-57(60(46)69)50-36-42(65(10,11)12)37-52-59(50)70(54)55-38-43(66(13,14)15)35-49-56-47-20-18-19-21-51(47)67(16,17)61(56)71(68(52)58(49)55)45-29-24-40(25-30-45)63(4,5)6/h18-38H,1-17H3
• InChIKey: HACTUJHPWAUIDA-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene?

The IUPAC name of 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene (CID 176721587) is 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene.

What is the SMILES notation for 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene?

The canonical SMILES for 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc6c7cc(C(C)(C)C)ccc7n(-c7ccc(C(C)(C)C)cc7)c6c5c5cc(C(C)(C)C)cc3c54)C3=C2C(C)(C)c2ccccc23)cc1.

What is the InChIKey of 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene?

The InChIKey is HACTUJHPWAUIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72BN3/c1-62(2,3)39-22-27-44(28-23-39)69-53-32-26-41(64(7,8)9)34-48(53)46-31-33-54-57(60(46)69)50-36-42(65(10,11)12)37-52-59(50)70(54)55-38-43(66(13,14)15)35-49-56-47-20-18-19-21-51(47)67(16,17)61(56)71(68(52)58(49)55)45-29-24-40(25-30-45)63(4,5)6/h18-38H,1-17H3.

What are the key properties of 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene?

8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene has a molecular weight of 930.15 g/mol, XLogP of 16.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17,33-tritert-butyl-12,21-bis(4-tert-butylphenyl)-23,23-dimethyl-1,12,21-triaza-20-boradecacyclo[17.16.1.120,31.02,14.05,13.06,11.015,36.022,30.024,29.035,37]heptatriaconta-2(14),3,5(13),6(11),7,9,15(36),16,18,22(30),24,26,28,31(37),32,34-hexadecaene is sourced from PubChem (CID 176721587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).