14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene

C59H57BN2O — CID 174124729

About 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene

14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene (PubChem CID 174124729) has the molecular formula C59H57BN2O and a molecular weight of 820.93 g/mol. Its IUPAC name is 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene
• PubChem CID: 174124729
• Molecular Formula: C59H57BN2O
• Molecular Weight: 820.93 g/mol
• Exact Mass: 820.46
• IUPAC Name: 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4oc5ccccc5c43)-c3ccc4c(c32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C59H57BN2O/c1-56(2,3)37-25-28-40(29-26-37)62-54-43(31-30-42-41-21-15-17-23-47(41)59(10,11)51(42)54)46-34-39(58(7,8)9)35-49-52(46)60(62)53-44-22-16-18-24-50(44)63-55(53)61(49)48-32-27-38(57(4,5)6)33-45(48)36-19-13-12-14-20-36/h12-35H,1-11H3
• InChIKey: DJCYCGJJMGNQSR-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.93
LogP ≤ 5	15.01
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 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene?

The IUPAC name of 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene (CID 174124729) is 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene.

What is the SMILES notation for 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene?

The canonical SMILES for 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene is CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4oc5ccccc5c43)-c3ccc4c(c32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene?

The InChIKey is DJCYCGJJMGNQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2O/c1-56(2,3)37-25-28-40(29-26-37)62-54-43(31-30-42-41-21-15-17-23-47(41)59(10,11)51(42)54)46-34-39(58(7,8)9)35-49-52(46)60(62)53-44-22-16-18-24-50(44)63-55(53)61(49)48-32-27-38(57(4,5)6)33-45(48)36-19-13-12-14-20-36/h12-35H,1-11H3.

What are the key properties of 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene?

14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene has a molecular weight of 820.93 g/mol, XLogP of 15.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 174124729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).