7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene

C65H53BN2O — CID 174142448

About 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene

7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene (PubChem CID 174142448) has the molecular formula C65H53BN2O and a molecular weight of 888.96 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene
• PubChem CID: 174142448
• Molecular Formula: C65H53BN2O
• Molecular Weight: 888.96 g/mol
• Exact Mass: 888.43
• IUPAC Name: 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene
• SMILES: CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C65H53BN2O/c1-5-6-22-43-35-37-56(51(39-43)45-25-13-8-14-26-45)67-58-41-46(44-23-11-7-12-24-44)40-52-50-31-21-33-55-61(50)68(66(60(52)58)63-62(67)53-42-49(64(2,3)4)36-38-59(53)69-63)57-34-20-19-32-54(57)65(55,47-27-15-9-16-28-47)48-29-17-10-18-30-48/h7-21,23-42H,5-6,22H2,1-4H3
• InChIKey: QMERTFJXXNBBMF-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.96
LogP ≤ 5	15.81
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 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The IUPAC name of 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene (CID 174142448) is 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene.

What is the SMILES notation for 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The canonical SMILES for 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene is CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The InChIKey is QMERTFJXXNBBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53BN2O/c1-5-6-22-43-35-37-56(51(39-43)45-25-13-8-14-26-45)67-58-41-46(44-23-11-7-12-24-44)40-52-50-31-21-33-55-61(50)68(66(60(52)58)63-62(67)53-42-49(64(2,3)4)36-38-59(53)69-63)57-34-20-19-32-54(57)65(55,47-27-15-9-16-28-47)48-29-17-10-18-30-48/h7-21,23-42H,5-6,22H2,1-4H3.

What are the key properties of 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene has a molecular weight of 888.96 g/mol, XLogP of 15.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-butyl-2-phenylphenyl)-14,22,22-triphenyl-3-oxa-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4(9),5,7,12,14,16(30),17(31),18,20,23,25,27-tridecaene is sourced from PubChem (CID 174142448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).