7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene

C55H54BN3 — CID 174109121

About 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene

7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene (PubChem CID 174109121) has the molecular formula C55H54BN3 and a molecular weight of 767.87 g/mol. Its IUPAC name is 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene.

Molecular Properties

• Compound Name: 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene
• PubChem CID: 174109121
• Molecular Formula: C55H54BN3
• Molecular Weight: 767.87 g/mol
• Exact Mass: 767.44
• IUPAC Name: 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(c5ccc6cc(C(C)(C)C)cc7ccc(c4-n4c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc3c84)c5c67)-c3ncccc32)cc1
• InChI: InChI=1S/C55H54BN3/c1-52(2,3)33-17-20-37(21-18-33)59-44-14-13-25-57-49(44)47-38-22-15-31-26-35(54(7,8)9)27-32-16-23-39(46(38)45(31)32)51-48(47)56(59)42-30-36(55(10,11)12)29-41-40-28-34(53(4,5)6)19-24-43(40)58(51)50(41)42/h13-30H,1-12H3
• InChIKey: DFMWBLXJWOPCNX-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.87
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene?

The IUPAC name of 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene (CID 174109121) is 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene.

What is the SMILES notation for 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene?

The canonical SMILES for 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene is CC(C)(C)c1ccc(N2B3c4c(c5ccc6cc(C(C)(C)C)cc7ccc(c4-n4c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc3c84)c5c67)-c3ncccc32)cc1.

What is the InChIKey of 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene?

The InChIKey is DFMWBLXJWOPCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54BN3/c1-52(2,3)33-17-20-37(21-18-33)59-44-14-13-25-57-49(44)47-38-22-15-31-26-35(54(7,8)9)27-32-16-23-39(46(38)45(31)32)51-48(47)56(59)42-30-36(55(10,11)12)29-41-40-28-34(53(4,5)6)19-24-43(40)58(51)50(41)42/h13-30H,1-12H3.

What are the key properties of 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene?

7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene has a molecular weight of 767.87 g/mol, XLogP of 13.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene is sourced from PubChem (CID 174109121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).