11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene

C59H43BN6O2 — CID 164729185

About 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene

11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene (PubChem CID 164729185) has the molecular formula C59H43BN6O2 and a molecular weight of 881.86 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene
• PubChem CID: 164729185
• Molecular Formula: C59H43BN6O2
• Molecular Weight: 881.86 g/mol
• Exact Mass: 881.37
• IUPAC Name: 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene
• SMILES: [2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5c6c7c(cc5n(-c5cc(C(C)(C)C)ccn5)c4c3)N(c3ccccc3)c3cccc4c3B7c3c(cccc3N6c3ccccc3)O4)c2)c2ccccc21
• InChI: InChI=1S/C59H43BN6O2/c1-59(2,3)37-30-31-61-53(32-37)66-48-34-42(67-41-21-13-20-40(33-41)63-36-62(4)44-22-11-12-23-45(44)63)28-29-43(48)54-49(66)35-50-57-58(54)65(39-18-9-6-10-19-39)47-25-15-27-52-56(47)60(57)55-46(24-14-26-51(55)68-52)64(50)38-16-7-5-8-17-38/h5-35H,1-4H3/i4D3
• InChIKey: QCMLJKXGWIRKEG-GKOSEXJESA-N
• XLogP: 12.03
• TPSA: 51.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.86
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene?

The IUPAC name of 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene (CID 164729185) is 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene.

What is the SMILES notation for 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene?

The canonical SMILES for 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene is [2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5c6c7c(cc5n(-c5cc(C(C)(C)C)ccn5)c4c3)N(c3ccccc3)c3cccc4c3B7c3c(cccc3N6c3ccccc3)O4)c2)c2ccccc21.

What is the InChIKey of 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene?

The InChIKey is QCMLJKXGWIRKEG-GKOSEXJESA-N. The full InChI is InChI=1S/C59H43BN6O2/c1-59(2,3)37-30-31-61-53(32-37)66-48-34-42(67-41-21-13-20-40(33-41)63-36-62(4)44-22-11-12-23-45(44)63)28-29-43(48)54-49(66)35-50-57-58(54)65(39-18-9-6-10-19-39)47-25-15-27-52-56(47)60(57)55-46(24-14-26-51(55)68-52)64(50)38-16-7-5-8-17-38/h5-35H,1-4H3/i4D3.

What are the key properties of 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene?

11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene has a molecular weight of 881.86 g/mol, XLogP of 12.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-pyridinyl)-15,29-diphenyl-8-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-21-oxa-11,15,29-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16(28),17,19,22,24,26-dodecaene is sourced from PubChem (CID 164729185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).